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

C15H20N4OS — CID 143628945

IUPACN-[2-(2,3-dihydro-1H-imidazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide
SMILESO=C(NCCC1=CNCN1)N1CCSc2ccccc2C1
InChIInChI=1S/C15H20N4OS/c20-15(17-6-5-13-9-16-11-18-13)19-7-8-21-14-4-2-1-3-12(14)10-19/h1-4,9,16,18H,5-8,10-11H2,(H,17,20)
InChIKeyRIBFYJWACWDLBZ-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.69
Rot. Bonds3

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

N-[2-(2,3-dihydro-1H-imidazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide (PubChem CID 143628945) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1H-imidazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1H-imidazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide
PubChem CID143628945
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC NameN-[2-(2,3-dihydro-1H-imidazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide
SMILESO=C(NCCC1=CNCN1)N1CCSc2ccccc2C1
InChIInChI=1S/C15H20N4OS/c20-15(17-6-5-13-9-16-11-18-13)19-7-8-21-14-4-2-1-3-12(14)10-19/h1-4,9,16,18H,5-8,10-11H2,(H,17,20)
InChIKeyRIBFYJWACWDLBZ-UHFFFAOYSA-N
XLogP1.69
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
CID 15291657
N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60595547
2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-phenylethanone
CID 84597684
(2S)-2-amino-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-methylbutan-1-one;hydrochloride
CID 127023232
N-[2-(1H-benzimidazol-2-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 18144627
N-[2-(4-pyrazol-1-ylphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 16608941
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
2-[2-[2-(1,3-dihydroisoindole-2-carbonylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 166279122
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]thiomorpholine-4-carboxamide
CID 60569564
4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838164
N-[2-(2-fluorophenyl)ethyl]-3,5-dimethylpiperidine-1-carboxamide
CID 108900039
2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid
CID 79463816

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1H-imidazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide?
The IUPAC name of N-[2-(2,3-dihydro-1H-imidazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide (CID 143628945) is N-[2-(2,3-dihydro-1H-imidazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1H-imidazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydro-1H-imidazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide is O=C(NCCC1=CNCN1)N1CCSc2ccccc2C1.
What is the InChIKey of N-[2-(2,3-dihydro-1H-imidazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide?
The InChIKey is RIBFYJWACWDLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c20-15(17-6-5-13-9-16-11-18-13)19-7-8-21-14-4-2-1-3-12(14)10-19/h1-4,9,16,18H,5-8,10-11H2,(H,17,20).
What are the key properties of N-[2-(2,3-dihydro-1H-imidazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide?
N-[2-(2,3-dihydro-1H-imidazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide has a molecular weight of 304.42 g/mol, XLogP of 1.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1H-imidazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide is sourced from PubChem (CID 143628945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).