(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-imidazol-5-yl)phenyl]propyl]-5,5-difluoro-3-(2-methyl-1,3-thiazol-5-yl)hexanamide

C24H31F2N5OS — CID 167601736

IUPAC(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-imidazol-5-yl)phenyl]propyl]-5,5-difluoro-3-(2-methyl-1,3-thiazol-5-yl)hexanamide
SMILESCc1ncc(C(CC(=O)NC[C@H](Cc2ccc(-c3cnc[nH]3)cc2)N(C)C)CC(C)(F)F)s1
InChIInChI=1S/C24H31F2N5OS/c1-16-28-14-22(33-16)19(11-24(2,25)26)10-23(32)29-12-20(31(3)4)9-17-5-7-18(8-6-17)21-13-27-15-30-21/h5-8,13-15,19-20H,9-12H2,1-4H3,(H,27,30)(H,29,32)/t19?,20-/m0/s1
InChIKeyXMZRSDGQOJNZMD-ANYOKISRSA-N
MW475.61 g/mol
LogP4.65
Rot. Bonds11

About (3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-imidazol-5-yl)phenyl]propyl]-5,5-difluoro-3-(2-methyl-1,3-thiazol-5-yl)hexanamide

(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-imidazol-5-yl)phenyl]propyl]-5,5-difluoro-3-(2-methyl-1,3-thiazol-5-yl)hexanamide (PubChem CID 167601736) has the molecular formula C24H31F2N5OS and a molecular weight of 475.61 g/mol. Its IUPAC name is (3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-imidazol-5-yl)phenyl]propyl]-5,5-difluoro-3-(2-methyl-1,3-thiazol-5-yl)hexanamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-imidazol-5-yl)phenyl]propyl]-5,5-difluoro-3-(2-methyl-1,3-thiazol-5-yl)hexanamide
PubChem CID167601736
Molecular FormulaC24H31F2N5OS
Molecular Weight475.61 g/mol
Exact Mass475.22
IUPAC Name(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-imidazol-5-yl)phenyl]propyl]-5,5-difluoro-3-(2-methyl-1,3-thiazol-5-yl)hexanamide
SMILESCc1ncc(C(CC(=O)NC[C@H](Cc2ccc(-c3cnc[nH]3)cc2)N(C)C)CC(C)(F)F)s1
InChIInChI=1S/C24H31F2N5OS/c1-16-28-14-22(33-16)19(11-24(2,25)26)10-23(32)29-12-20(31(3)4)9-17-5-7-18(8-6-17)21-13-27-15-30-21/h5-8,13-15,19-20H,9-12H2,1-4H3,(H,27,30)(H,29,32)/t19?,20-/m0/s1
InChIKeyXMZRSDGQOJNZMD-ANYOKISRSA-N
XLogP4.65
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-imidazol-5-yl)phenyl]propyl]-5,5-difluoro-3-(2-methyl-1,3-thiazol-5-yl)hexanamide 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 (3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-imidazol-5-yl)phenyl]propyl]-5,5-difluoro-3-(2-methyl-1,3-thiazol-5-yl)hexanamide?
The IUPAC name of (3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-imidazol-5-yl)phenyl]propyl]-5,5-difluoro-3-(2-methyl-1,3-thiazol-5-yl)hexanamide (CID 167601736) is (3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-imidazol-5-yl)phenyl]propyl]-5,5-difluoro-3-(2-methyl-1,3-thiazol-5-yl)hexanamide.
What is the SMILES notation for (3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-imidazol-5-yl)phenyl]propyl]-5,5-difluoro-3-(2-methyl-1,3-thiazol-5-yl)hexanamide?
The canonical SMILES for (3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-imidazol-5-yl)phenyl]propyl]-5,5-difluoro-3-(2-methyl-1,3-thiazol-5-yl)hexanamide is Cc1ncc(C(CC(=O)NC[C@H](Cc2ccc(-c3cnc[nH]3)cc2)N(C)C)CC(C)(F)F)s1.
What is the InChIKey of (3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-imidazol-5-yl)phenyl]propyl]-5,5-difluoro-3-(2-methyl-1,3-thiazol-5-yl)hexanamide?
The InChIKey is XMZRSDGQOJNZMD-ANYOKISRSA-N. The full InChI is InChI=1S/C24H31F2N5OS/c1-16-28-14-22(33-16)19(11-24(2,25)26)10-23(32)29-12-20(31(3)4)9-17-5-7-18(8-6-17)21-13-27-15-30-21/h5-8,13-15,19-20H,9-12H2,1-4H3,(H,27,30)(H,29,32)/t19?,20-/m0/s1.
What are the key properties of (3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-imidazol-5-yl)phenyl]propyl]-5,5-difluoro-3-(2-methyl-1,3-thiazol-5-yl)hexanamide?
(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-imidazol-5-yl)phenyl]propyl]-5,5-difluoro-3-(2-methyl-1,3-thiazol-5-yl)hexanamide has a molecular weight of 475.61 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-imidazol-5-yl)phenyl]propyl]-5,5-difluoro-3-(2-methyl-1,3-thiazol-5-yl)hexanamide is sourced from PubChem (CID 167601736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).