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

C14H22N4O3S — CID 97467199

IUPAC2-cyclopropyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]acetamide
SMILESCS(=O)(=O)N1CCc2ncc(CNC(=O)CC3CC3)n2CC1
InChIInChI=1S/C14H22N4O3S/c1-22(20,21)17-5-4-13-15-9-12(18(13)7-6-17)10-16-14(19)8-11-2-3-11/h9,11H,2-8,10H2,1H3,(H,16,19)
InChIKeyCCWLCYRZQAPDPE-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.12
Rot. Bonds5

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

2-cyclopropyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]acetamide (PubChem CID 97467199) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]acetamide
PubChem CID97467199
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name2-cyclopropyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]acetamide
SMILESCS(=O)(=O)N1CCc2ncc(CNC(=O)CC3CC3)n2CC1
InChIInChI=1S/C14H22N4O3S/c1-22(20,21)17-5-4-13-15-9-12(18(13)7-6-17)10-16-14(19)8-11-2-3-11/h9,11H,2-8,10H2,1H3,(H,16,19)
InChIKeyCCWLCYRZQAPDPE-UHFFFAOYSA-N
XLogP0.12
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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 2-cyclopropyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]acetamide?
The IUPAC name of 2-cyclopropyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]acetamide (CID 97467199) is 2-cyclopropyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]acetamide.
What is the SMILES notation for 2-cyclopropyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]acetamide?
The canonical SMILES for 2-cyclopropyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]acetamide is CS(=O)(=O)N1CCc2ncc(CNC(=O)CC3CC3)n2CC1.
What is the InChIKey of 2-cyclopropyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]acetamide?
The InChIKey is CCWLCYRZQAPDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-22(20,21)17-5-4-13-15-9-12(18(13)7-6-17)10-16-14(19)8-11-2-3-11/h9,11H,2-8,10H2,1H3,(H,16,19).
What are the key properties of 2-cyclopropyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]acetamide?
2-cyclopropyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]acetamide has a molecular weight of 326.42 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]acetamide is sourced from PubChem (CID 97467199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).