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

C14H22N4O3S — CID 97467175

IUPACN-[[7-(2-cyclopropylacetyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cnc2n1CCN(C(=O)CC1CC1)CC2
InChIInChI=1S/C14H22N4O3S/c1-22(20,21)16-10-12-9-15-13-4-5-17(6-7-18(12)13)14(19)8-11-2-3-11/h9,11,16H,2-8,10H2,1H3
InChIKeyFDJCMNJNSZWNQK-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.12
Rot. Bonds5

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

N-[[7-(2-cyclopropylacetyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide (PubChem CID 97467175) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-[[7-(2-cyclopropylacetyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[7-(2-cyclopropylacetyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide
PubChem CID97467175
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC NameN-[[7-(2-cyclopropylacetyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cnc2n1CCN(C(=O)CC1CC1)CC2
InChIInChI=1S/C14H22N4O3S/c1-22(20,21)16-10-12-9-15-13-4-5-17(6-7-18(12)13)14(19)8-11-2-3-11/h9,11,16H,2-8,10H2,1H3
InChIKeyFDJCMNJNSZWNQK-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 N-[[7-(2-cyclopropylacetyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[7-(2-cyclopropylacetyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide (CID 97467175) is N-[[7-(2-cyclopropylacetyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[7-(2-cyclopropylacetyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[7-(2-cyclopropylacetyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cnc2n1CCN(C(=O)CC1CC1)CC2.
What is the InChIKey of N-[[7-(2-cyclopropylacetyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide?
The InChIKey is FDJCMNJNSZWNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-22(20,21)16-10-12-9-15-13-4-5-17(6-7-18(12)13)14(19)8-11-2-3-11/h9,11,16H,2-8,10H2,1H3.
What are the key properties of N-[[7-(2-cyclopropylacetyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide?
N-[[7-(2-cyclopropylacetyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide 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 N-[[7-(2-cyclopropylacetyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 97467175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).