N-(3-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide

C17H20ClN3OS — CID 38275394

IUPACN-(3-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C17H20ClN3OS/c18-14-4-1-5-15(12-14)19-17(22)21-8-3-7-20(9-10-21)13-16-6-2-11-23-16/h1-2,4-6,11-12H,3,7-10,13H2,(H,19,22)
InChIKeyALOOPASQUSVIEO-UHFFFAOYSA-N
MW349.89 g/mol
LogP4.14
Rot. Bonds3

About N-(3-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide

N-(3-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide (PubChem CID 38275394) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
PubChem CID38275394
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC NameN-(3-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C17H20ClN3OS/c18-14-4-1-5-15(12-14)19-17(22)21-8-3-7-20(9-10-21)13-16-6-2-11-23-16/h1-2,4-6,11-12H,3,7-10,13H2,(H,19,22)
InChIKeyALOOPASQUSVIEO-UHFFFAOYSA-N
XLogP4.14
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
CID 38275398
N-phenyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185519
4-N-(3-chlorophenyl)-1-N-methylpiperazine-1,4-dicarboxamide
CID 23932887
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide
CID 1079402
N-propan-2-yl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185587
N-(3-chlorophenyl)-4-pentylpiperazine-1-carboxamide
CID 17184978
N-(3-chloro-4-methylphenyl)-4-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 3717878
(2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 61164699
N-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 19293524
N-(3-chlorophenyl)-4-[[5-(piperidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide
CID 46383263
3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 62727225
N-(3-chlorophenyl)-4-(1H-indol-3-ylmethyl)piperazine-1-carboxamide
CID 110397486

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide (CID 38275394) is N-(3-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide is O=C(Nc1cccc(Cl)c1)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is ALOOPASQUSVIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS/c18-14-4-1-5-15(12-14)19-17(22)21-8-3-7-20(9-10-21)13-16-6-2-11-23-16/h1-2,4-6,11-12H,3,7-10,13H2,(H,19,22).
What are the key properties of N-(3-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
N-(3-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 349.89 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 38275394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).