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

C17H20ClN3OS — CID 38275398

IUPACN-(4-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C17H20ClN3OS/c18-14-4-6-15(7-5-14)19-17(22)21-9-2-8-20(10-11-21)13-16-3-1-12-23-16/h1,3-7,12H,2,8-11,13H2,(H,19,22)
InChIKeyUXJPHKKSJNUHST-UHFFFAOYSA-N
MW349.89 g/mol
LogP4.14
Rot. Bonds3

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

N-(4-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide (PubChem CID 38275398) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
PubChem CID38275398
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC NameN-(4-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C17H20ClN3OS/c18-14-4-6-15(7-5-14)19-17(22)21-9-2-8-20(10-11-21)13-16-3-1-12-23-16/h1,3-7,12H,2,8-11,13H2,(H,19,22)
InChIKeyUXJPHKKSJNUHST-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-(3-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
CID 38275394
N-phenyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185519
N-propan-2-yl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185587
4-[(4-chlorophenyl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carboxamide
CID 24650997
N-(4-chlorophenyl)-4-[(2-chlorophenyl)methyl]piperazine-1-carboxamide
CID 19293497
N-(4-iodophenyl)-4-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 23824710
N-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 19293524
3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 62727225
4-[(2-bromophenyl)methyl]-N-(4-chlorophenyl)piperazine-1-carboxamide
CID 19293584
1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one
CID 112727360
N-(3-chloro-4-methylphenyl)-4-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 3717878
N-(4-chlorophenyl)-4-[(5-methylfuran-2-yl)methyl]piperazine-1-carboxamide
CID 17126963

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide (CID 38275398) is N-(4-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(Cl)cc1)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is UXJPHKKSJNUHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS/c18-14-4-6-15(7-5-14)19-17(22)21-9-2-8-20(10-11-21)13-16-3-1-12-23-16/h1,3-7,12H,2,8-11,13H2,(H,19,22).
What are the key properties of N-(4-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
N-(4-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-(4-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 38275398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).