tert-butyl 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H33N5O5S — CID 86588842

IUPACtert-butyl 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c2sc(NC(=O)c3ccnc(N4CCOCC4)c3)nc12
InChIInChI=1S/C28H33N5O5S/c1-28(2,3)38-27(35)33-11-8-18(9-12-33)20-5-6-21(36-4)23-24(20)39-26(30-23)31-25(34)19-7-10-29-22(17-19)32-13-15-37-16-14-32/h5-8,10,17H,9,11-16H2,1-4H3,(H,30,31,34)
InChIKeyTWFAKVCEBIUQIR-UHFFFAOYSA-N
MW551.67 g/mol
LogP4.81
Rot. Bonds5

About tert-butyl 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 86588842) has the molecular formula C28H33N5O5S and a molecular weight of 551.67 g/mol. Its IUPAC name is tert-butyl 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID86588842
Molecular FormulaC28H33N5O5S
Molecular Weight551.67 g/mol
Exact Mass551.22
IUPAC Nametert-butyl 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c2sc(NC(=O)c3ccnc(N4CCOCC4)c3)nc12
InChIInChI=1S/C28H33N5O5S/c1-28(2,3)38-27(35)33-11-8-18(9-12-33)20-5-6-21(36-4)23-24(20)39-26(30-23)31-25(34)19-7-10-29-22(17-19)32-13-15-37-16-14-32/h5-8,10,17H,9,11-16H2,1-4H3,(H,30,31,34)
InChIKeyTWFAKVCEBIUQIR-UHFFFAOYSA-N
XLogP4.81
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86588838
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-[methyl(propyl)amino]pyridine-4-carboxamide
CID 10160527
tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165118345
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-[(4-methoxypiperidin-1-yl)methyl]pyridine-4-carboxamide
CID 10289101
2-[benzyl(methyl)amino]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 10217629
tert-butyl 2-morpholin-4-ylpyridine-4-carboxylate
CID 2762943
2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 10217318
tert-butyl 4-[4-[[3,5-difluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165119216
(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
CID 22283121
4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid
CID 172815162
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide
CID 86584913
[7-(cyclohexen-1-yl)-4-methoxy-1,3-benzothiazol-2-yl]carbamic acid
CID 22719553

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 86588842) is tert-butyl 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c2sc(NC(=O)c3ccnc(N4CCOCC4)c3)nc12.
What is the InChIKey of tert-butyl 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is TWFAKVCEBIUQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5S/c1-28(2,3)38-27(35)33-11-8-18(9-12-33)20-5-6-21(36-4)23-24(20)39-26(30-23)31-25(34)19-7-10-29-22(17-19)32-13-15-37-16-14-32/h5-8,10,17H,9,11-16H2,1-4H3,(H,30,31,34).
What are the key properties of tert-butyl 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 551.67 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 86588842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).