N-(3-methylbutyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide

C18H26N4OS — CID 134810161

IUPACN-(3-methylbutyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide
SMILESCC(C)CCNC(=O)c1cnc2n1CCN(Cc1cccs1)CC2
InChIInChI=1S/C18H26N4OS/c1-14(2)5-7-19-18(23)16-12-20-17-6-8-21(9-10-22(16)17)13-15-4-3-11-24-15/h3-4,11-12,14H,5-10,13H2,1-2H3,(H,19,23)
InChIKeyBHPZQPIGXQUQSP-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.78
Rot. Bonds6

About N-(3-methylbutyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide

N-(3-methylbutyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide (PubChem CID 134810161) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is N-(3-methylbutyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide
PubChem CID134810161
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC NameN-(3-methylbutyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide
SMILESCC(C)CCNC(=O)c1cnc2n1CCN(Cc1cccs1)CC2
InChIInChI=1S/C18H26N4OS/c1-14(2)5-7-19-18(23)16-12-20-17-6-8-21(9-10-22(16)17)13-15-4-3-11-24-15/h3-4,11-12,14H,5-10,13H2,1-2H3,(H,19,23)
InChIKeyBHPZQPIGXQUQSP-UHFFFAOYSA-N
XLogP2.78
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide?
The IUPAC name of N-(3-methylbutyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide (CID 134810161) is N-(3-methylbutyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide is CC(C)CCNC(=O)c1cnc2n1CCN(Cc1cccs1)CC2.
What is the InChIKey of N-(3-methylbutyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide?
The InChIKey is BHPZQPIGXQUQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-14(2)5-7-19-18(23)16-12-20-17-6-8-21(9-10-22(16)17)13-15-4-3-11-24-15/h3-4,11-12,14H,5-10,13H2,1-2H3,(H,19,23).
What are the key properties of N-(3-methylbutyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide?
N-(3-methylbutyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide has a molecular weight of 346.50 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide is sourced from PubChem (CID 134810161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).