N-[(2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,8,8a-tetrahydroquinolin-4-yl]azetidine-2-carboxamide

C23H28N4O3S — CID 144525320

IUPACN-[(2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,8,8a-tetrahydroquinolin-4-yl]azetidine-2-carboxamide
SMILESCC1=CCC2N[C@H](N3CCS(=O)(=O)c4ccccc4C3)C=C(NC(=O)C3CCN3)C2=C1
InChIInChI=1S/C23H28N4O3S/c1-15-6-7-18-17(12-15)20(26-23(28)19-8-9-24-19)13-22(25-18)27-10-11-31(29,30)21-5-3-2-4-16(21)14-27/h2-6,12-13,18-19,22,24-25H,7-11,14H2,1H3,(H,26,28)/t18?,19?,22-/m1/s1
InChIKeyMKYNJMRYBYRLKF-OBFZPWGMSA-N
MW440.57 g/mol
LogP1.21
Rot. Bonds3

About N-[(2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,8,8a-tetrahydroquinolin-4-yl]azetidine-2-carboxamide

N-[(2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,8,8a-tetrahydroquinolin-4-yl]azetidine-2-carboxamide (PubChem CID 144525320) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[(2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,8,8a-tetrahydroquinolin-4-yl]azetidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,8,8a-tetrahydroquinolin-4-yl]azetidine-2-carboxamide
PubChem CID144525320
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC NameN-[(2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,8,8a-tetrahydroquinolin-4-yl]azetidine-2-carboxamide
SMILESCC1=CCC2N[C@H](N3CCS(=O)(=O)c4ccccc4C3)C=C(NC(=O)C3CCN3)C2=C1
InChIInChI=1S/C23H28N4O3S/c1-15-6-7-18-17(12-15)20(26-23(28)19-8-9-24-19)13-22(25-18)27-10-11-31(29,30)21-5-3-2-4-16(21)14-27/h2-6,12-13,18-19,22,24-25H,7-11,14H2,1H3,(H,26,28)/t18?,19?,22-/m1/s1
InChIKeyMKYNJMRYBYRLKF-OBFZPWGMSA-N
XLogP1.21
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,8,8a-tetrahydroquinolin-4-yl]azetidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,8,8a-tetrahydroquinolin-4-yl]azetidine-2-carboxamide?
The IUPAC name of N-[(2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,8,8a-tetrahydroquinolin-4-yl]azetidine-2-carboxamide (CID 144525320) is N-[(2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,8,8a-tetrahydroquinolin-4-yl]azetidine-2-carboxamide.
What is the SMILES notation for N-[(2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,8,8a-tetrahydroquinolin-4-yl]azetidine-2-carboxamide?
The canonical SMILES for N-[(2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,8,8a-tetrahydroquinolin-4-yl]azetidine-2-carboxamide is CC1=CCC2N[C@H](N3CCS(=O)(=O)c4ccccc4C3)C=C(NC(=O)C3CCN3)C2=C1.
What is the InChIKey of N-[(2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,8,8a-tetrahydroquinolin-4-yl]azetidine-2-carboxamide?
The InChIKey is MKYNJMRYBYRLKF-OBFZPWGMSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-15-6-7-18-17(12-15)20(26-23(28)19-8-9-24-19)13-22(25-18)27-10-11-31(29,30)21-5-3-2-4-16(21)14-27/h2-6,12-13,18-19,22,24-25H,7-11,14H2,1H3,(H,26,28)/t18?,19?,22-/m1/s1.
What are the key properties of N-[(2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,8,8a-tetrahydroquinolin-4-yl]azetidine-2-carboxamide?
N-[(2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,8,8a-tetrahydroquinolin-4-yl]azetidine-2-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,8,8a-tetrahydroquinolin-4-yl]azetidine-2-carboxamide is sourced from PubChem (CID 144525320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).