N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride

C13H18ClN3O2S — CID 120507401

IUPACN-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride
SMILESC[C@@H](CN)NC(=O)c1ccc2c(c1)NC(=O)CCS2.Cl
InChIInChI=1S/C13H17N3O2S.ClH/c1-8(7-14)15-13(18)9-2-3-11-10(6-9)16-12(17)4-5-19-11;/h2-3,6,8H,4-5,7,14H2,1H3,(H,15,18)(H,16,17);1H/t8-;/m0./s1
InChIKeyNNRHVDSHRBSXNB-QRPNPIFTSA-N
MW315.83 g/mol
LogP1.62
Rot. Bonds3

About N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride

N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride (PubChem CID 120507401) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride
PubChem CID120507401
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride
SMILESC[C@@H](CN)NC(=O)c1ccc2c(c1)NC(=O)CCS2.Cl
InChIInChI=1S/C13H17N3O2S.ClH/c1-8(7-14)15-13(18)9-2-3-11-10(6-9)16-12(17)4-5-19-11;/h2-3,6,8H,4-5,7,14H2,1H3,(H,15,18)(H,16,17);1H/t8-;/m0./s1
InChIKeyNNRHVDSHRBSXNB-QRPNPIFTSA-N
XLogP1.62
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride with MolForge

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848262
4-oxo-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 51126922
N-[(2S)-1-aminopropan-2-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride
CID 120508598
N-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 51075834
N-(6-methylheptan-2-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4877312
4-oxo-N-pentyl-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 32684583
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563195
N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 33239051
propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 32753148
4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid
CID 126776671
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563138
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848264

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride (CID 120507401) is N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride is C[C@@H](CN)NC(=O)c1ccc2c(c1)NC(=O)CCS2.Cl.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride?
The InChIKey is NNRHVDSHRBSXNB-QRPNPIFTSA-N. The full InChI is InChI=1S/C13H17N3O2S.ClH/c1-8(7-14)15-13(18)9-2-3-11-10(6-9)16-12(17)4-5-19-11;/h2-3,6,8H,4-5,7,14H2,1H3,(H,15,18)(H,16,17);1H/t8-;/m0./s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride?
N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride has a molecular weight of 315.83 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride is sourced from PubChem (CID 120507401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).