1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-N-methylpyrrolidine-3-carboxamide

C25H28N4OS — CID 144525222

IUPAC1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1CCN(c2cc(N3CCSc4ccccc4C3)nc3ccc(C)cc23)C1
InChIInChI=1S/C25H28N4OS/c1-17-7-8-21-20(13-17)22(28-10-9-19(16-28)25(30)26-2)14-24(27-21)29-11-12-31-23-6-4-3-5-18(23)15-29/h3-8,13-14,19H,9-12,15-16H2,1-2H3,(H,26,30)
InChIKeyGKVZXXJVZKLPKJ-UHFFFAOYSA-N
MW432.59 g/mol
LogP4.23
Rot. Bonds3

About 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-N-methylpyrrolidine-3-carboxamide

1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-N-methylpyrrolidine-3-carboxamide (PubChem CID 144525222) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-N-methylpyrrolidine-3-carboxamide
PubChem CID144525222
Molecular FormulaC25H28N4OS
Molecular Weight432.59 g/mol
Exact Mass432.20
IUPAC Name1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1CCN(c2cc(N3CCSc4ccccc4C3)nc3ccc(C)cc23)C1
InChIInChI=1S/C25H28N4OS/c1-17-7-8-21-20(13-17)22(28-10-9-19(16-28)25(30)26-2)14-24(27-21)29-11-12-31-23-6-4-3-5-18(23)15-29/h3-8,13-14,19H,9-12,15-16H2,1-2H3,(H,26,30)
InChIKeyGKVZXXJVZKLPKJ-UHFFFAOYSA-N
XLogP4.23
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-bromo-6-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine
CID 71255470
1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid
CID 71255085
1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidine-3-carboxylic acid
CID 118370284
2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine
CID 71254489
1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidin-3-amine
CID 71254546
tert-butyl N-[2-[[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]ethyl]carbamate
CID 86691424
N-methyl-1-(4-methylquinolin-2-yl)piperidine-3-carboxamide
CID 166605152
1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]piperidin-4-amine
CID 71255571
3-(aminomethyl)-1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]pyrrolidin-3-ol
CID 166671658
(3R,4R)-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4-fluoropyrrolidin-3-amine
CID 71255841
N-methyl-1-(4-methylquinolin-2-yl)azetidine-3-carboxamide
CID 171701055
1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2,2-difluoropropane-1,3-diamine
CID 154464023

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-N-methylpyrrolidine-3-carboxamide (CID 144525222) is 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-N-methylpyrrolidine-3-carboxamide is CNC(=O)C1CCN(c2cc(N3CCSc4ccccc4C3)nc3ccc(C)cc23)C1.
What is the InChIKey of 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-N-methylpyrrolidine-3-carboxamide?
The InChIKey is GKVZXXJVZKLPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4OS/c1-17-7-8-21-20(13-17)22(28-10-9-19(16-28)25(30)26-2)14-24(27-21)29-11-12-31-23-6-4-3-5-18(23)15-29/h3-8,13-14,19H,9-12,15-16H2,1-2H3,(H,26,30).
What are the key properties of 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-N-methylpyrrolidine-3-carboxamide?
1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 144525222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).