tert-butyl 4-[4-[(2-pyrrol-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C24H28N4O3S — CID 59208582

IUPACtert-butyl 4-[4-[(2-pyrrol-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-n3cccc3)cs2)CC1
InChIInChI=1S/C24H28N4O3S/c1-24(2,3)31-23(30)28-14-10-17(11-15-28)22-26-19(16-32-22)21(29)25-18-8-4-5-9-20(18)27-12-6-7-13-27/h4-9,12-13,16-17H,10-11,14-15H2,1-3H3,(H,25,29)
InChIKeyORNWOLDHNASIHK-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.30
Rot. Bonds4

About tert-butyl 4-[4-[(2-pyrrol-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(2-pyrrol-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 59208582) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-pyrrol-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2-pyrrol-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID59208582
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Nametert-butyl 4-[4-[(2-pyrrol-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-n3cccc3)cs2)CC1
InChIInChI=1S/C24H28N4O3S/c1-24(2,3)31-23(30)28-14-10-17(11-15-28)22-26-19(16-32-22)21(29)25-18-8-4-5-9-20(18)27-12-6-7-13-27/h4-9,12-13,16-17H,10-11,14-15H2,1-3H3,(H,25,29)
InChIKeyORNWOLDHNASIHK-UHFFFAOYSA-N
XLogP5.30
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4-[(pyridine-2-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3695799
2-methoxyethyl 4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59210330
tert-butyl 4-[4-[(1-benzylpyrrolidin-3-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3475463
but-3-enyl 4-[4-[(2-piperidin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59210334
N-(2-morpholin-4-ylphenyl)-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3283646
N-(2-tert-butylphenyl)-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208894
ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 3731955
2-[1-(but-2-enylcarbamoyl)piperidin-4-yl]-N-(2-tert-butylphenyl)-1,3-thiazole-4-carboxamide
CID 72531406
2-[1-(pentylcarbamoyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59210136
2-[1-(3-cyclopropylpropanethioyl)piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59210075
tert-butyl 4-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 68778443
2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-N-(2-morpholin-4-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59209858

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2-pyrrol-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2-pyrrol-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 59208582) is tert-butyl 4-[4-[(2-pyrrol-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2-pyrrol-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2-pyrrol-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-n3cccc3)cs2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(2-pyrrol-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is ORNWOLDHNASIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-24(2,3)31-23(30)28-14-10-17(11-15-28)22-26-19(16-32-22)21(29)25-18-8-4-5-9-20(18)27-12-6-7-13-27/h4-9,12-13,16-17H,10-11,14-15H2,1-3H3,(H,25,29).
What are the key properties of tert-butyl 4-[4-[(2-pyrrol-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(2-pyrrol-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 452.58 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2-pyrrol-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59208582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).