N-[2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfanylpyrrole-3-carboxamide

C23H26N4O3S2 — CID 154668121

IUPACN-[2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfanylpyrrole-3-carboxamide
SMILESCSn1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(C4CCC(O)CC4)c3)cs2)c1
InChIInChI=1S/C23H26N4O3S2/c1-31-27-10-9-18(13-27)22(30)24-12-21(29)26-23-25-20(14-32-23)17-4-2-3-16(11-17)15-5-7-19(28)8-6-15/h2-4,9-11,13-15,19,28H,5-8,12H2,1H3,(H,24,30)(H,25,26,29)
InChIKeyKHZYVWUNQOVCQS-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.12
Rot. Bonds7

About N-[2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfanylpyrrole-3-carboxamide

N-[2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfanylpyrrole-3-carboxamide (PubChem CID 154668121) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-[2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfanylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfanylpyrrole-3-carboxamide
PubChem CID154668121
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC NameN-[2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfanylpyrrole-3-carboxamide
SMILESCSn1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(C4CCC(O)CC4)c3)cs2)c1
InChIInChI=1S/C23H26N4O3S2/c1-31-27-10-9-18(13-27)22(30)24-12-21(29)26-23-25-20(14-32-23)17-4-2-3-16(11-17)15-5-7-19(28)8-6-15/h2-4,9-11,13-15,19,28H,5-8,12H2,1H3,(H,24,30)(H,25,26,29)
InChIKeyKHZYVWUNQOVCQS-UHFFFAOYSA-N
XLogP4.12
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-cyclobutylidene-2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]-1-methylsulfinylpyrrole-3-carboxamide
CID 155037238
N-[2-[[4-[3-(3-hydroxypiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 154668876
N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037029
N-[2-[[4-(1-methylpiperidin-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfanylpyrrole-3-carboxamide
CID 156819862
1-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]pyrrole-3-carboxamide
CID 154667811
N-[2-[[4-[3-(4-hydroxy-3-methylpiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 154668263
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
1-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
CID 154668412
N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037500
CID 154668415
CID 154668415
1-methyl-N-[2-oxo-2-[[4-[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 154668170
N-[2-[[4-[3-(3,6-dihydro-2H-pyran-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylpyrrole-3-carboxamide
CID 155037479

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfanylpyrrole-3-carboxamide?
The IUPAC name of N-[2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfanylpyrrole-3-carboxamide (CID 154668121) is N-[2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfanylpyrrole-3-carboxamide.
What is the SMILES notation for N-[2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfanylpyrrole-3-carboxamide?
The canonical SMILES for N-[2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfanylpyrrole-3-carboxamide is CSn1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(C4CCC(O)CC4)c3)cs2)c1.
What is the InChIKey of N-[2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfanylpyrrole-3-carboxamide?
The InChIKey is KHZYVWUNQOVCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-31-27-10-9-18(13-27)22(30)24-12-21(29)26-23-25-20(14-32-23)17-4-2-3-16(11-17)15-5-7-19(28)8-6-15/h2-4,9-11,13-15,19,28H,5-8,12H2,1H3,(H,24,30)(H,25,26,29).
What are the key properties of N-[2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfanylpyrrole-3-carboxamide?
N-[2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfanylpyrrole-3-carboxamide has a molecular weight of 470.62 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfanylpyrrole-3-carboxamide is sourced from PubChem (CID 154668121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).