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

C14H23N3OS — CID 47236053

IUPACN-propan-2-yl-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C14H23N3OS/c1-12(2)15-14(18)17-7-4-6-16(8-9-17)11-13-5-3-10-19-13/h3,5,10,12H,4,6-9,11H2,1-2H3,(H,15,18)
InChIKeyKREVLXSIJJLMRA-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.37
Rot. Bonds3

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

N-propan-2-yl-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide (PubChem CID 47236053) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is N-propan-2-yl-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
PubChem CID47236053
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC NameN-propan-2-yl-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C14H23N3OS/c1-12(2)15-14(18)17-7-4-6-16(8-9-17)11-13-5-3-10-19-13/h3,5,10,12H,4,6-9,11H2,1-2H3,(H,15,18)
InChIKeyKREVLXSIJJLMRA-UHFFFAOYSA-N
XLogP2.37
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-propan-2-yl-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide (CID 47236053) is N-propan-2-yl-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-propan-2-yl-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-propan-2-yl-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide is CC(C)NC(=O)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of N-propan-2-yl-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is KREVLXSIJJLMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-12(2)15-14(18)17-7-4-6-16(8-9-17)11-13-5-3-10-19-13/h3,5,10,12H,4,6-9,11H2,1-2H3,(H,15,18).
What are the key properties of N-propan-2-yl-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
N-propan-2-yl-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 281.42 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 47236053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).