N-[(1R)-1-(1,3-thiazol-2-yl)propyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide

C17H21N3OS — CID 124596949

IUPACN-[(1R)-1-(1,3-thiazol-2-yl)propyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
SMILESCC[C@@H](NC(=O)N1CCc2ccccc2CC1)c1nccs1
InChIInChI=1S/C17H21N3OS/c1-2-15(16-18-9-12-22-16)19-17(21)20-10-7-13-5-3-4-6-14(13)8-11-20/h3-6,9,12,15H,2,7-8,10-11H2,1H3,(H,19,21)/t15-/m1/s1
InChIKeyZZHBJPJSRSEGRW-OAHLLOKOSA-N
MW315.44 g/mol
LogP3.40
Rot. Bonds3

About N-[(1R)-1-(1,3-thiazol-2-yl)propyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide

N-[(1R)-1-(1,3-thiazol-2-yl)propyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide (PubChem CID 124596949) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-thiazol-2-yl)propyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-thiazol-2-yl)propyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
PubChem CID124596949
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC NameN-[(1R)-1-(1,3-thiazol-2-yl)propyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
SMILESCC[C@@H](NC(=O)N1CCc2ccccc2CC1)c1nccs1
InChIInChI=1S/C17H21N3OS/c1-2-15(16-18-9-12-22-16)19-17(21)20-10-7-13-5-3-4-6-14(13)8-11-20/h3-6,9,12,15H,2,7-8,10-11H2,1H3,(H,19,21)/t15-/m1/s1
InChIKeyZZHBJPJSRSEGRW-OAHLLOKOSA-N
XLogP3.40
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1,3-thiazol-2-yl)propyl]piperidine-1-carboxamide
CID 115642007
5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75390579
5,8-difluoro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71922981
3-hydroxy-N-[1-(1,3-thiazol-2-yl)propyl]piperidine-1-carboxamide
CID 111439100
4-methyl-1-[1-(1,3-thiazol-2-yl)propylcarbamoyl]piperidine-3-carboxylic acid
CID 154762701
4-[(1-methylimidazol-2-yl)methyl]-N-[(1S)-1-(1,3-thiazol-2-yl)propyl]piperazine-1-carboxamide
CID 124596959
(3S)-3-pyridin-3-yloxy-N-[(1S)-1-(1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboxamide
CID 97096563
4-(1-ethylpyrazol-4-yl)-N-[(1R)-1-(1,3-thiazol-2-yl)propyl]piperidine-1-carboxamide
CID 124596967
4-(2,2-difluoroethyl)-3-ethyl-N-[1-(1,3-thiazol-2-yl)propyl]piperazine-1-carboxamide
CID 75437484
2-[4-[1-(1,3-thiazol-2-yl)propylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66420197
4-(morpholine-4-carbonyl)-N-[(1R)-1-(1,3-thiazol-2-yl)propyl]benzamide
CID 124842272
(3S)-3-(4-methylpyrazol-1-yl)-N-[(1S)-1-(1,3-thiazol-2-yl)propyl]piperidine-1-carboxamide
CID 124596974

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-thiazol-2-yl)propyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The IUPAC name of N-[(1R)-1-(1,3-thiazol-2-yl)propyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide (CID 124596949) is N-[(1R)-1-(1,3-thiazol-2-yl)propyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-(1,3-thiazol-2-yl)propyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-(1,3-thiazol-2-yl)propyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide is CC[C@@H](NC(=O)N1CCc2ccccc2CC1)c1nccs1.
What is the InChIKey of N-[(1R)-1-(1,3-thiazol-2-yl)propyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The InChIKey is ZZHBJPJSRSEGRW-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-2-15(16-18-9-12-22-16)19-17(21)20-10-7-13-5-3-4-6-14(13)8-11-20/h3-6,9,12,15H,2,7-8,10-11H2,1H3,(H,19,21)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-thiazol-2-yl)propyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
N-[(1R)-1-(1,3-thiazol-2-yl)propyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide has a molecular weight of 315.44 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-thiazol-2-yl)propyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide is sourced from PubChem (CID 124596949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).