N-methyl-N-[(4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide

C23H26N4O2S — CID 92635079

IUPACN-methyl-N-[(4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide
SMILESCc1nc(CC(=O)N2CCC[C@H](N(C)C(=O)c3nccc4ccccc34)CC2)cs1
InChIInChI=1S/C23H26N4O2S/c1-16-25-18(15-30-16)14-21(28)27-12-5-7-19(10-13-27)26(2)23(29)22-20-8-4-3-6-17(20)9-11-24-22/h3-4,6,8-9,11,15,19H,5,7,10,12-14H2,1-2H3/t19-/m0/s1
InChIKeyKLMLLBOPNOTYDN-IBGZPJMESA-N
MW422.55 g/mol
LogP3.70
Rot. Bonds4

About N-methyl-N-[(4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide

N-methyl-N-[(4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide (PubChem CID 92635079) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-methyl-N-[(4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide
PubChem CID92635079
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-methyl-N-[(4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide
SMILESCc1nc(CC(=O)N2CCC[C@H](N(C)C(=O)c3nccc4ccccc34)CC2)cs1
InChIInChI=1S/C23H26N4O2S/c1-16-25-18(15-30-16)14-21(28)27-12-5-7-19(10-13-27)26(2)23(29)22-20-8-4-3-6-17(20)9-11-24-22/h3-4,6,8-9,11,15,19H,5,7,10,12-14H2,1-2H3/t19-/m0/s1
InChIKeyKLMLLBOPNOTYDN-IBGZPJMESA-N
XLogP3.70
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-methyl-N-[(4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-methyl-N-[(4S)-1-[2-(4-methylpyrazol-1-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide
CID 92635112
N-methyl-N-[1-[2-(4-methylpyrazol-1-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide
CID 110248538
N-methyl-N-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide
CID 110248522
1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 25293575
1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 124966703
1-[3-(3-fluoroanilino)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 45222417
1-[(3R)-3-(3-fluoroanilino)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 25447576
2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethanone
CID 70716310
1-[3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 72895055
1-[3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 110113166
N-methyl-3-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]-N-(2-pyridin-2-ylethyl)propanamide
CID 45178210
1-[(3R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 92617650

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide?
The IUPAC name of N-methyl-N-[(4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide (CID 92635079) is N-methyl-N-[(4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-methyl-N-[(4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide?
The canonical SMILES for N-methyl-N-[(4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide is Cc1nc(CC(=O)N2CCC[C@H](N(C)C(=O)c3nccc4ccccc34)CC2)cs1.
What is the InChIKey of N-methyl-N-[(4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide?
The InChIKey is KLMLLBOPNOTYDN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-16-25-18(15-30-16)14-21(28)27-12-5-7-19(10-13-27)26(2)23(29)22-20-8-4-3-6-17(20)9-11-24-22/h3-4,6,8-9,11,15,19H,5,7,10,12-14H2,1-2H3/t19-/m0/s1.
What are the key properties of N-methyl-N-[(4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide?
N-methyl-N-[(4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 92635079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).