N-[2-cyclobutylidene-2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]-1-methylsulfinylpyrrole-3-carboxamide

C27H32N4O3S2 — CID 155037238

IUPACN-[2-cyclobutylidene-2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]-1-methylsulfinylpyrrole-3-carboxamide
SMILESCS(=O)n1ccc(C(=O)NCC(Nc2nc(-c3cccc(C4CCC(O)CC4)c3)cs2)=C2CCC2)c1
InChIInChI=1S/C27H32N4O3S2/c1-36(34)31-13-12-22(16-31)26(33)28-15-24(19-4-2-5-19)29-27-30-25(17-35-27)21-7-3-6-20(14-21)18-8-10-23(32)11-9-18/h3,6-7,12-14,16-18,23,32H,2,4-5,8-11,15H2,1H3,(H,28,33)(H,29,30)
InChIKeyRERRWVUDAZAQDI-UHFFFAOYSA-N
MW524.71 g/mol
LogP5.05
Rot. Bonds8

About N-[2-cyclobutylidene-2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]-1-methylsulfinylpyrrole-3-carboxamide

N-[2-cyclobutylidene-2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]-1-methylsulfinylpyrrole-3-carboxamide (PubChem CID 155037238) has the molecular formula C27H32N4O3S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is N-[2-cyclobutylidene-2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]-1-methylsulfinylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-cyclobutylidene-2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]-1-methylsulfinylpyrrole-3-carboxamide
PubChem CID155037238
Molecular FormulaC27H32N4O3S2
Molecular Weight524.71 g/mol
Exact Mass524.19
IUPAC NameN-[2-cyclobutylidene-2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]-1-methylsulfinylpyrrole-3-carboxamide
SMILESCS(=O)n1ccc(C(=O)NCC(Nc2nc(-c3cccc(C4CCC(O)CC4)c3)cs2)=C2CCC2)c1
InChIInChI=1S/C27H32N4O3S2/c1-36(34)31-13-12-22(16-31)26(33)28-15-24(19-4-2-5-19)29-27-30-25(17-35-27)21-7-3-6-20(14-21)18-8-10-23(32)11-9-18/h3,6-7,12-14,16-18,23,32H,2,4-5,8-11,15H2,1H3,(H,28,33)(H,29,30)
InChIKeyRERRWVUDAZAQDI-UHFFFAOYSA-N
XLogP5.05
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfanylpyrrole-3-carboxamide
CID 154668121
N-[2-cyclobutylidene-2-[[4-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-methylpyrrole-3-carboxamide;ethane
CID 154669914
N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-cyclopropylideneethyl]-1-methylpyrrole-3-carboxamide
CID 154667700
N-[2-[[4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide
CID 155036825
N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-cyclobutylideneethyl]-3-methylimidazole-4-carboxamide
CID 154668095
1-methyl-N-[2-sulfanylidene-2-[[4-[3-(2,2,6,6-tetramethyloxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 155037054
N-[2-[[4-[3-[(Z)-1-amino-2-[difluoromethyl(methylamino)amino]ethenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide
CID 154668585
3-methyl-5-[4-[3-[2-[[2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]pentanoic acid
CID 155037417
N-[2-[[4-[3-(3-hydroxypiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 154668876
tert-butyl N-[[1-[3-[[2-cyclobutylidene-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]cyclopropyl]methyl]carbamate
CID 166686882
N-[(2R)-3-methoxy-1-[[4-[3-(2-methoxy-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-methylsulfinylpyrrole-3-carboxamide
CID 154667674
cyclohexanol;N-ethyl-1-[methyl(methylidene)-λ4-sulfanyl]pyrrole-3-carboxamide;N-(4-phenyl-1,3-thiazol-2-yl)formamide
CID 154668003

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclobutylidene-2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]-1-methylsulfinylpyrrole-3-carboxamide?
The IUPAC name of N-[2-cyclobutylidene-2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]-1-methylsulfinylpyrrole-3-carboxamide (CID 155037238) is N-[2-cyclobutylidene-2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]-1-methylsulfinylpyrrole-3-carboxamide.
What is the SMILES notation for N-[2-cyclobutylidene-2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]-1-methylsulfinylpyrrole-3-carboxamide?
The canonical SMILES for N-[2-cyclobutylidene-2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]-1-methylsulfinylpyrrole-3-carboxamide is CS(=O)n1ccc(C(=O)NCC(Nc2nc(-c3cccc(C4CCC(O)CC4)c3)cs2)=C2CCC2)c1.
What is the InChIKey of N-[2-cyclobutylidene-2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]-1-methylsulfinylpyrrole-3-carboxamide?
The InChIKey is RERRWVUDAZAQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S2/c1-36(34)31-13-12-22(16-31)26(33)28-15-24(19-4-2-5-19)29-27-30-25(17-35-27)21-7-3-6-20(14-21)18-8-10-23(32)11-9-18/h3,6-7,12-14,16-18,23,32H,2,4-5,8-11,15H2,1H3,(H,28,33)(H,29,30).
What are the key properties of N-[2-cyclobutylidene-2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]-1-methylsulfinylpyrrole-3-carboxamide?
N-[2-cyclobutylidene-2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]-1-methylsulfinylpyrrole-3-carboxamide has a molecular weight of 524.71 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclobutylidene-2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]-1-methylsulfinylpyrrole-3-carboxamide is sourced from PubChem (CID 155037238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).