N-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide

C21H27N3O2S — CID 39208165

IUPACN-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
SMILESCCN(CC)[C@@H](CNC(=O)c1ccc2c(c1)CCCC(=O)N2)c1ccsc1
InChIInChI=1S/C21H27N3O2S/c1-3-24(4-2)19(17-10-11-27-14-17)13-22-21(26)16-8-9-18-15(12-16)6-5-7-20(25)23-18/h8-12,14,19H,3-7,13H2,1-2H3,(H,22,26)(H,23,25)/t19-/m0/s1
InChIKeyKVZALCXTQXXUNI-IBGZPJMESA-N
MW385.53 g/mol
LogP3.84
Rot. Bonds7

About N-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide

N-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide (PubChem CID 39208165) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
PubChem CID39208165
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
SMILESCCN(CC)[C@@H](CNC(=O)c1ccc2c(c1)CCCC(=O)N2)c1ccsc1
InChIInChI=1S/C21H27N3O2S/c1-3-24(4-2)19(17-10-11-27-14-17)13-22-21(26)16-8-9-18-15(12-16)6-5-7-20(25)23-18/h8-12,14,19H,3-7,13H2,1-2H3,(H,22,26)(H,23,25)/t19-/m0/s1
InChIKeyKVZALCXTQXXUNI-IBGZPJMESA-N
XLogP3.84
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[2-(diethylamino)-2-thiophen-3-ylethyl]quinoline-6-carboxamide
CID 55843027
N-octyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108784488
(2R)-N-[(2S)-2-(diethylamino)-2-thiophen-3-ylethyl]-5-oxopyrrolidine-2-carboxamide
CID 94172389
N-[3-(dimethylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108784514
5-bromo-N-[(2S)-2-(diethylamino)-2-thiophen-3-ylethyl]pyridine-3-carboxamide
CID 39214471
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 32635881
N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-carboxamide
CID 47056166
N-(3-hydroxypropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108797707
1-N,4-N-bis[2-(dimethylamino)-2-thiophen-3-ylethyl]benzene-1,4-dicarboxamide
CID 46592184
N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 51926834
N-(2-hydroxypentyl)-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 103770684
N-(2-hydroxy-2-thiophen-3-ylpropyl)-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 111452040

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
The IUPAC name of N-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide (CID 39208165) is N-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide.
What is the SMILES notation for N-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
The canonical SMILES for N-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide is CCN(CC)[C@@H](CNC(=O)c1ccc2c(c1)CCCC(=O)N2)c1ccsc1.
What is the InChIKey of N-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
The InChIKey is KVZALCXTQXXUNI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-3-24(4-2)19(17-10-11-27-14-17)13-22-21(26)16-8-9-18-15(12-16)6-5-7-20(25)23-18/h8-12,14,19H,3-7,13H2,1-2H3,(H,22,26)(H,23,25)/t19-/m0/s1.
What are the key properties of N-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
N-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide has a molecular weight of 385.53 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide is sourced from PubChem (CID 39208165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).