N-[2-(1H-imidazol-5-yl)ethyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide

C16H20N4O2S — CID 24763546

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide
SMILESCOc1ccc2c(c1)CN(C(=O)NCCc1cnc[nH]1)CCS2
InChIInChI=1S/C16H20N4O2S/c1-22-14-2-3-15-12(8-14)10-20(6-7-23-15)16(21)18-5-4-13-9-17-11-19-13/h2-3,8-9,11H,4-7,10H2,1H3,(H,17,19)(H,18,21)
InChIKeyLBINDTMYJRIUKU-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.28
Rot. Bonds4

About N-[2-(1H-imidazol-5-yl)ethyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide

N-[2-(1H-imidazol-5-yl)ethyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide (PubChem CID 24763546) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide
PubChem CID24763546
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide
SMILESCOc1ccc2c(c1)CN(C(=O)NCCc1cnc[nH]1)CCS2
InChIInChI=1S/C16H20N4O2S/c1-22-14-2-3-15-12(8-14)10-20(6-7-23-15)16(21)18-5-4-13-9-17-11-19-13/h2-3,8-9,11H,4-7,10H2,1H3,(H,17,19)(H,18,21)
InChIKeyLBINDTMYJRIUKU-UHFFFAOYSA-N
XLogP2.28
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-(1H-imidazol-5-yl)ethyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide with MolForge

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Related Compounds

3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 170236670
[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate
CID 24762406
1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 65231458
methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate
CID 24763625
tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate
CID 25144728
N-[2-(1H-imidazol-5-yl)ethyl]-1,4-dimethylpiperidine-4-carboxamide
CID 74237071
1-[2-(1H-imidazol-5-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 65231437
(4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
CID 59371206
8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
CID 68639724
N-[2-(1H-imidazol-5-yl)ethyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 70767350
N-[2-(1H-imidazol-5-yl)ethyl]-7-methoxy-4-oxo-1H-quinoline-3-carboxamide
CID 122714941
[2-hydroxy-4-(methylideneamino)phenyl]-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
CID 90143421

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide (CID 24763546) is N-[2-(1H-imidazol-5-yl)ethyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide is COc1ccc2c(c1)CN(C(=O)NCCc1cnc[nH]1)CCS2.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide?
The InChIKey is LBINDTMYJRIUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-22-14-2-3-15-12(8-14)10-20(6-7-23-15)16(21)18-5-4-13-9-17-11-19-13/h2-3,8-9,11H,4-7,10H2,1H3,(H,17,19)(H,18,21).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide?
N-[2-(1H-imidazol-5-yl)ethyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide has a molecular weight of 332.43 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide is sourced from PubChem (CID 24763546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).