N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-hydroxyphenyl)methylcarbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide

C26H23F2N5O4S — CID 155755072

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-hydroxyphenyl)methylcarbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(C(=O)NCc3ccc(O)cc3)cc2)n1
InChIInChI=1S/C26H23F2N5O4S/c27-26(28)10-19(11-29)33(15-26)23(35)13-31-25(37)21-14-38-22(32-21)9-16-1-5-18(6-2-16)24(36)30-12-17-3-7-20(34)8-4-17/h1-8,14,19,34H,9-10,12-13,15H2,(H,30,36)(H,31,37)/t19-/m0/s1
InChIKeyGAKFVMIERYIKRC-IBGZPJMESA-N
MW539.56 g/mol
LogP2.86
Rot. Bonds8

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-hydroxyphenyl)methylcarbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-hydroxyphenyl)methylcarbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 155755072) has the molecular formula C26H23F2N5O4S and a molecular weight of 539.56 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-hydroxyphenyl)methylcarbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-hydroxyphenyl)methylcarbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID155755072
Molecular FormulaC26H23F2N5O4S
Molecular Weight539.56 g/mol
Exact Mass539.14
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-hydroxyphenyl)methylcarbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(C(=O)NCc3ccc(O)cc3)cc2)n1
InChIInChI=1S/C26H23F2N5O4S/c27-26(28)10-19(11-29)33(15-26)23(35)13-31-25(37)21-14-38-22(32-21)9-16-1-5-18(6-2-16)24(36)30-12-17-3-7-20(34)8-4-17/h1-8,14,19,34H,9-10,12-13,15H2,(H,30,36)(H,31,37)/t19-/m0/s1
InChIKeyGAKFVMIERYIKRC-IBGZPJMESA-N
XLogP2.86
TPSA135.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-hydroxyphenyl)methylcarbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-hydroxyphenyl)methylcarbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-hydroxyphenyl)methylcarbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 155755072) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-hydroxyphenyl)methylcarbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-hydroxyphenyl)methylcarbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-hydroxyphenyl)methylcarbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(C(=O)NCc3ccc(O)cc3)cc2)n1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-hydroxyphenyl)methylcarbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is GAKFVMIERYIKRC-IBGZPJMESA-N. The full InChI is InChI=1S/C26H23F2N5O4S/c27-26(28)10-19(11-29)33(15-26)23(35)13-31-25(37)21-14-38-22(32-21)9-16-1-5-18(6-2-16)24(36)30-12-17-3-7-20(34)8-4-17/h1-8,14,19,34H,9-10,12-13,15H2,(H,30,36)(H,31,37)/t19-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-hydroxyphenyl)methylcarbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-hydroxyphenyl)methylcarbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 539.56 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-hydroxyphenyl)methylcarbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155755072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).