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

C16H23N5OS — CID 51083644

IUPACN-(2-imidazol-1-ylethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCCn1ccnc1)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C16H23N5OS/c22-16(18-5-9-20-8-4-17-14-20)21-7-2-6-19(10-11-21)13-15-3-1-12-23-15/h1,3-4,8,12,14H,2,5-7,9-11,13H2,(H,18,22)
InChIKeyTYLZEPBQAPDOEN-UHFFFAOYSA-N
MW333.46 g/mol
LogP1.86
Rot. Bonds5

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

N-(2-imidazol-1-ylethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide (PubChem CID 51083644) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is N-(2-imidazol-1-ylethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-imidazol-1-ylethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
PubChem CID51083644
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC NameN-(2-imidazol-1-ylethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCCn1ccnc1)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C16H23N5OS/c22-16(18-5-9-20-8-4-17-14-20)21-7-2-6-19(10-11-21)13-15-3-1-12-23-15/h1,3-4,8,12,14H,2,5-7,9-11,13H2,(H,18,22)
InChIKeyTYLZEPBQAPDOEN-UHFFFAOYSA-N
XLogP1.86
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-imidazol-1-ylethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-imidazol-1-ylethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide (CID 51083644) is N-(2-imidazol-1-ylethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-imidazol-1-ylethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-imidazol-1-ylethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide is O=C(NCCn1ccnc1)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of N-(2-imidazol-1-ylethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is TYLZEPBQAPDOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c22-16(18-5-9-20-8-4-17-14-20)21-7-2-6-19(10-11-21)13-15-3-1-12-23-15/h1,3-4,8,12,14H,2,5-7,9-11,13H2,(H,18,22).
What are the key properties of N-(2-imidazol-1-ylethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
N-(2-imidazol-1-ylethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 333.46 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazol-1-ylethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 51083644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).