N-[3-chloro-4-[4-(thiomorpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide

C30H29ClF2N6O4S — CID 156807575

IUPACN-[3-chloro-4-[4-(thiomorpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
SMILESCn1c(-c2ccc(OCC#N)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCC(C(=O)N3CCSCC3)CC2)c(Cl)c1
InChIInChI=1S/C30H29ClF2N6O4S/c1-37-23(21-4-5-24(43-13-8-34)26(33)25(21)32)17-35-27(37)28(40)36-19-2-3-20(22(31)16-19)30(42)38-9-6-18(7-10-38)29(41)39-11-14-44-15-12-39/h2-5,16-18H,6-7,9-15H2,1H3,(H,36,40)
InChIKeyKVMVJQQHECMNCY-UHFFFAOYSA-N
MW643.12 g/mol
LogP4.60
Rot. Bonds7

About N-[3-chloro-4-[4-(thiomorpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-(thiomorpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide (PubChem CID 156807575) has the molecular formula C30H29ClF2N6O4S and a molecular weight of 643.12 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(thiomorpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(thiomorpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
PubChem CID156807575
Molecular FormulaC30H29ClF2N6O4S
Molecular Weight643.12 g/mol
Exact Mass642.16
IUPAC NameN-[3-chloro-4-[4-(thiomorpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
SMILESCn1c(-c2ccc(OCC#N)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCC(C(=O)N3CCSCC3)CC2)c(Cl)c1
InChIInChI=1S/C30H29ClF2N6O4S/c1-37-23(21-4-5-24(43-13-8-34)26(33)25(21)32)17-35-27(37)28(40)36-19-2-3-20(22(31)16-19)30(42)38-9-6-18(7-10-38)29(41)39-11-14-44-15-12-39/h2-5,16-18H,6-7,9-15H2,1H3,(H,36,40)
InChIKeyKVMVJQQHECMNCY-UHFFFAOYSA-N
XLogP4.60
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.12
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-chloro-4-[4-(thiomorpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(thiomorpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-(thiomorpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide (CID 156807575) is N-[3-chloro-4-[4-(thiomorpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-(thiomorpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-(thiomorpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide is Cn1c(-c2ccc(OCC#N)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCC(C(=O)N3CCSCC3)CC2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[4-(thiomorpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is KVMVJQQHECMNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N6O4S/c1-37-23(21-4-5-24(43-13-8-34)26(33)25(21)32)17-35-27(37)28(40)36-19-2-3-20(22(31)16-19)30(42)38-9-6-18(7-10-38)29(41)39-11-14-44-15-12-39/h2-5,16-18H,6-7,9-15H2,1H3,(H,36,40).
What are the key properties of N-[3-chloro-4-[4-(thiomorpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
N-[3-chloro-4-[4-(thiomorpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 643.12 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(thiomorpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 156807575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).