2-amino-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide

C22H24N4O3S — CID 71262382

IUPAC2-amino-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NC(=O)C(C)N)c2c1
InChIInChI=1S/C22H24N4O3S/c1-14-7-8-18-17(11-14)19(25-22(27)15(2)23)12-21(24-18)26-9-10-30(28,29)20-6-4-3-5-16(20)13-26/h3-8,11-12,15H,9-10,13,23H2,1-2H3,(H,24,25,27)
InChIKeyKVLZRNKHGFQVSC-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.62
Rot. Bonds3

About 2-amino-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide

2-amino-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide (PubChem CID 71262382) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-amino-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide.

Molecular Properties

Compound Name2-amino-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide
PubChem CID71262382
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name2-amino-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NC(=O)C(C)N)c2c1
InChIInChI=1S/C22H24N4O3S/c1-14-7-8-18-17(11-14)19(25-22(27)15(2)23)12-21(24-18)26-9-10-30(28,29)20-6-4-3-5-16(20)13-26/h3-8,11-12,15H,9-10,13,23H2,1-2H3,(H,24,25,27)
InChIKeyKVLZRNKHGFQVSC-UHFFFAOYSA-N
XLogP2.62
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide with MolForge

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Related Compounds

N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]acetamide
CID 71255240
2-amino-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]acetamide
CID 71255811
N-[[3-(aminomethyl)-1,1-dioxothietan-3-yl]methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71262361
tert-butyl 2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]carbamoyl]azetidine-1-carboxylate
CID 71255368
N-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71255183
N-(4,5-dihydro-1H-imidazol-2-yl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71255577
2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide
CID 71255813
(4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 71255817
N'-diazenyl-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propanimidamide
CID 137121656
1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidin-3-amine
CID 71254546
1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine
CID 71255503
(2S)-2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-phenylmethoxycarbonylamino]propanoic acid
CID 71255195

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide?
The IUPAC name of 2-amino-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide (CID 71262382) is 2-amino-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide.
What is the SMILES notation for 2-amino-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide?
The canonical SMILES for 2-amino-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide is Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NC(=O)C(C)N)c2c1.
What is the InChIKey of 2-amino-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide?
The InChIKey is KVLZRNKHGFQVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-14-7-8-18-17(11-14)19(25-22(27)15(2)23)12-21(24-18)26-9-10-30(28,29)20-6-4-3-5-16(20)13-26/h3-8,11-12,15H,9-10,13,23H2,1-2H3,(H,24,25,27).
What are the key properties of 2-amino-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide?
2-amino-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide has a molecular weight of 424.53 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide is sourced from PubChem (CID 71262382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).