(2R)-N,4-bis(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxamide

C22H16Cl2N2OS — CID 27331968

IUPAC(2R)-N,4-bis(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)[C@H]1CC(c2ccc(Cl)cc2)=Nc2ccccc2S1
InChIInChI=1S/C22H16Cl2N2OS/c23-15-7-5-14(6-8-15)19-13-21(28-20-4-2-1-3-18(20)26-19)22(27)25-17-11-9-16(24)10-12-17/h1-12,21H,13H2,(H,25,27)/t21-/m1/s1
InChIKeyXTPHKPKSMOMRRV-OAQYLSRUSA-N
MW427.36 g/mol
LogP6.62
Rot. Bonds3

About (2R)-N,4-bis(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxamide

(2R)-N,4-bis(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxamide (PubChem CID 27331968) has the molecular formula C22H16Cl2N2OS and a molecular weight of 427.36 g/mol. Its IUPAC name is (2R)-N,4-bis(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N,4-bis(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxamide
PubChem CID27331968
Molecular FormulaC22H16Cl2N2OS
Molecular Weight427.36 g/mol
Exact Mass426.04
IUPAC Name(2R)-N,4-bis(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)[C@H]1CC(c2ccc(Cl)cc2)=Nc2ccccc2S1
InChIInChI=1S/C22H16Cl2N2OS/c23-15-7-5-14(6-8-15)19-13-21(28-20-4-2-1-3-18(20)26-19)22(27)25-17-11-9-16(24)10-12-17/h1-12,21H,13H2,(H,25,27)/t21-/m1/s1
InChIKeyXTPHKPKSMOMRRV-OAQYLSRUSA-N
XLogP6.62
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.36
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-8-chloro-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 15785363
4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135748146
2-(4-chlorophenyl)-4-[4-[2-[4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine
CID 11721804
N-(4-acetamidophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309078
N-phenyl-2-[4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenoxy]acetamide
CID 2728667
N-(4-chlorophenyl)-2-[(2R)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide
CID 92700482
N-(4-chlorophenyl)-2-phenyl-3H-1,5-benzodiazepine-4-carboxamide
CID 12026804
N-[4-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114299762
N-(4-chlorophenyl)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3733020
2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 2728675
N-(4-chloro-3-hydroxyphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217245
2-(2-chlorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 2728657

Frequently Asked Questions

What is the IUPAC name of (2R)-N,4-bis(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxamide?
The IUPAC name of (2R)-N,4-bis(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxamide (CID 27331968) is (2R)-N,4-bis(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxamide.
What is the SMILES notation for (2R)-N,4-bis(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxamide?
The canonical SMILES for (2R)-N,4-bis(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxamide is O=C(Nc1ccc(Cl)cc1)[C@H]1CC(c2ccc(Cl)cc2)=Nc2ccccc2S1.
What is the InChIKey of (2R)-N,4-bis(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxamide?
The InChIKey is XTPHKPKSMOMRRV-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H16Cl2N2OS/c23-15-7-5-14(6-8-15)19-13-21(28-20-4-2-1-3-18(20)26-19)22(27)25-17-11-9-16(24)10-12-17/h1-12,21H,13H2,(H,25,27)/t21-/m1/s1.
What are the key properties of (2R)-N,4-bis(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxamide?
(2R)-N,4-bis(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxamide has a molecular weight of 427.36 g/mol, XLogP of 6.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,4-bis(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxamide is sourced from PubChem (CID 27331968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).