N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]cyclobutanecarboxamide

C14H22N4O3S — CID 97467212

IUPACN-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]cyclobutanecarboxamide
SMILESCS(=O)(=O)N1CCc2ncc(CNC(=O)C3CCC3)n2CC1
InChIInChI=1S/C14H22N4O3S/c1-22(20,21)17-6-5-13-15-9-12(18(13)8-7-17)10-16-14(19)11-3-2-4-11/h9,11H,2-8,10H2,1H3,(H,16,19)
InChIKeyLNHHPNVLWWFVSJ-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.12
Rot. Bonds4

About N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]cyclobutanecarboxamide

N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]cyclobutanecarboxamide (PubChem CID 97467212) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]cyclobutanecarboxamide
PubChem CID97467212
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC NameN-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]cyclobutanecarboxamide
SMILESCS(=O)(=O)N1CCc2ncc(CNC(=O)C3CCC3)n2CC1
InChIInChI=1S/C14H22N4O3S/c1-22(20,21)17-6-5-13-15-9-12(18(13)8-7-17)10-16-14(19)11-3-2-4-11/h9,11H,2-8,10H2,1H3,(H,16,19)
InChIKeyLNHHPNVLWWFVSJ-UHFFFAOYSA-N
XLogP0.12
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]cyclobutanecarboxamide?
The IUPAC name of N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]cyclobutanecarboxamide (CID 97467212) is N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]cyclobutanecarboxamide is CS(=O)(=O)N1CCc2ncc(CNC(=O)C3CCC3)n2CC1.
What is the InChIKey of N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]cyclobutanecarboxamide?
The InChIKey is LNHHPNVLWWFVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-22(20,21)17-6-5-13-15-9-12(18(13)8-7-17)10-16-14(19)11-3-2-4-11/h9,11H,2-8,10H2,1H3,(H,16,19).
What are the key properties of N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]cyclobutanecarboxamide?
N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]cyclobutanecarboxamide has a molecular weight of 326.42 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]cyclobutanecarboxamide is sourced from PubChem (CID 97467212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).