tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl carbonochloridate

C56H73ClN12O10S2 — CID 159217215

IUPACtert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl carbonochloridate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(C3CCNCC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1.COC(=O)Cl.COC(=O)N1CCC(c2nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1
InChIInChI=1S/C28H36N6O5S.C26H34N6O3S.C2H3ClO2/c1-28(2,3)39-27(37)34-13-7-8-18(16-34)29-23-21(25-30-19-9-5-6-10-20(19)40-25)24(35)32-22(31-23)17-11-14-33(15-12-17)26(36)38-4;1-26(2,3)35-25(34)32-14-6-7-17(15-32)28-22-20(24-29-18-8-4-5-9-19(18)36-24)23(33)31-21(30-22)16-10-12-27-13-11-16;1-5-2(3)4/h5-6,9-10,17-18H,7-8,11-16H2,1-4H3,(H2,29,31,32,35);4-5,8-9,16-17,27H,6-7,10-15H2,1-3H3,(H2,28,30,31,33);1H3/t18-;17-;/m11./s1
InChIKeyKRFMBQGFWUNQSX-WIBVGATLSA-N
MW1173.86 g/mol
LogP10.12
Rot. Bonds8

About tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl carbonochloridate

tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl carbonochloridate (PubChem CID 159217215) has the molecular formula C56H73ClN12O10S2 and a molecular weight of 1173.86 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl carbonochloridate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl carbonochloridate
PubChem CID159217215
Molecular FormulaC56H73ClN12O10S2
Molecular Weight1173.86 g/mol
Exact Mass1172.47
IUPAC Nametert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl carbonochloridate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(C3CCNCC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1.COC(=O)Cl.COC(=O)N1CCC(c2nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1
InChIInChI=1S/C28H36N6O5S.C26H34N6O3S.C2H3ClO2/c1-28(2,3)39-27(37)34-13-7-8-18(16-34)29-23-21(25-30-19-9-5-6-10-20(19)40-25)24(35)32-22(31-23)17-11-14-33(15-12-17)26(36)38-4;1-26(2,3)35-25(34)32-14-6-7-17(15-32)28-22-20(24-29-18-8-4-5-9-19(18)36-24)23(33)31-21(30-22)16-10-12-27-13-11-16;1-5-2(3)4/h5-6,9-10,17-18H,7-8,11-16H2,1-4H3,(H2,29,31,32,35);4-5,8-9,16-17,27H,6-7,10-15H2,1-3H3,(H2,28,30,31,33);1H3/t18-;17-;/m11./s1
InChIKeyKRFMBQGFWUNQSX-WIBVGATLSA-N
XLogP10.12
TPSA268.29 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.86
LogP ≤ 510.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl carbonochloridate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-2-yl]piperidine-1-carboxylate
CID 137279374
5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136504485
5-(1,3-benzothiazol-2-yl)-2-(1-ethylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136504497
5-(1,3-benzothiazol-2-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136508747
5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-propan-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one
CID 136508809
5-(1,3-benzothiazol-2-yl)-2-(1-cyclopentylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136508811
4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-N-methylpiperidine-1-carboxamide
CID 136508839
methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate
CID 136508850
5-(1,3-benzothiazol-2-yl)-2-(1-cyclohexylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136508863
2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136932649
tert-butyl 7-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 136932655
tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-[1-(pyridin-2-yl)piperidin-4-yl]-1,6-dihydropyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 136504481

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl carbonochloridate?
The IUPAC name of tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl carbonochloridate (CID 159217215) is tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl carbonochloridate.
What is the SMILES notation for tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl carbonochloridate?
The canonical SMILES for tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl carbonochloridate is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(C3CCNCC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1.COC(=O)Cl.COC(=O)N1CCC(c2nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1.
What is the InChIKey of tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl carbonochloridate?
The InChIKey is KRFMBQGFWUNQSX-WIBVGATLSA-N. The full InChI is InChI=1S/C28H36N6O5S.C26H34N6O3S.C2H3ClO2/c1-28(2,3)39-27(37)34-13-7-8-18(16-34)29-23-21(25-30-19-9-5-6-10-20(19)40-25)24(35)32-22(31-23)17-11-14-33(15-12-17)26(36)38-4;1-26(2,3)35-25(34)32-14-6-7-17(15-32)28-22-20(24-29-18-8-4-5-9-19(18)36-24)23(33)31-21(30-22)16-10-12-27-13-11-16;1-5-2(3)4/h5-6,9-10,17-18H,7-8,11-16H2,1-4H3,(H2,29,31,32,35);4-5,8-9,16-17,27H,6-7,10-15H2,1-3H3,(H2,28,30,31,33);1H3/t18-;17-;/m11./s1.
What are the key properties of tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl carbonochloridate?
tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl carbonochloridate has a molecular weight of 1173.86 g/mol, XLogP of 10.12, 8 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl carbonochloridate is sourced from PubChem (CID 159217215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).