(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N'-(2-methylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carbohydrazide

C21H24ClFN4O2S — CID 134608947

IUPAC(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N'-(2-methylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carbohydrazide
SMILESCC(C)CNNC(=O)c1cc2c(cc1F)SC[C@H](N)C(=O)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClFN4O2S/c1-12(2)9-25-26-20(28)15-7-18-19(8-16(15)23)30-11-17(24)21(29)27(18)10-13-3-5-14(22)6-4-13/h3-8,12,17,25H,9-11,24H2,1-2H3,(H,26,28)/t17-/m0/s1
InChIKeyKPNKFTONEOKIGM-KRWDZBQOSA-N
MW450.97 g/mol
LogP3.34
Rot. Bonds6

About (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N'-(2-methylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carbohydrazide

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N'-(2-methylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carbohydrazide (PubChem CID 134608947) has the molecular formula C21H24ClFN4O2S and a molecular weight of 450.97 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N'-(2-methylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carbohydrazide.

Molecular Properties

Compound Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N'-(2-methylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carbohydrazide
PubChem CID134608947
Molecular FormulaC21H24ClFN4O2S
Molecular Weight450.97 g/mol
Exact Mass450.13
IUPAC Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N'-(2-methylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carbohydrazide
SMILESCC(C)CNNC(=O)c1cc2c(cc1F)SC[C@H](N)C(=O)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClFN4O2S/c1-12(2)9-25-26-20(28)15-7-18-19(8-16(15)23)30-11-17(24)21(29)27(18)10-13-3-5-14(22)6-4-13/h3-8,12,17,25H,9-11,24H2,1-2H3,(H,26,28)/t17-/m0/s1
InChIKeyKPNKFTONEOKIGM-KRWDZBQOSA-N
XLogP3.34
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
CID 134608884
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609196
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one
CID 164874038
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
CID 134608788
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(3,4-dimethylpentanoyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
CID 157113127
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2-methylpropoxy)acetyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
CID 159516131
methyl (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxylate
CID 135133857
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[[(1S)-3,3-difluorocyclopentyl]carbamoyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609334
(3R)-3-amino-5-[(4-tert-butylphenyl)methyl]-4-oxo-N-propan-2-yl-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride
CID 134608943
5-[[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]pentylcarbamic acid
CID 137357971
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-(heptylcarbamoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;carbon dioxide
CID 145147854
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[(3-methylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 164873933

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N'-(2-methylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carbohydrazide?
The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N'-(2-methylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carbohydrazide (CID 134608947) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N'-(2-methylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carbohydrazide.
What is the SMILES notation for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N'-(2-methylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carbohydrazide?
The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N'-(2-methylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carbohydrazide is CC(C)CNNC(=O)c1cc2c(cc1F)SC[C@H](N)C(=O)N2Cc1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N'-(2-methylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carbohydrazide?
The InChIKey is KPNKFTONEOKIGM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24ClFN4O2S/c1-12(2)9-25-26-20(28)15-7-18-19(8-16(15)23)30-11-17(24)21(29)27(18)10-13-3-5-14(22)6-4-13/h3-8,12,17,25H,9-11,24H2,1-2H3,(H,26,28)/t17-/m0/s1.
What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N'-(2-methylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carbohydrazide?
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N'-(2-methylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carbohydrazide has a molecular weight of 450.97 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N'-(2-methylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carbohydrazide is sourced from PubChem (CID 134608947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).