2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone

C15H24N4O3S — CID 125160933

IUPAC2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone
SMILESCc1cc2n(n1)CCCN(C(=O)CN(C)[C@H]1CCS(=O)(=O)C1)C2
InChIInChI=1S/C15H24N4O3S/c1-12-8-14-9-18(5-3-6-19(14)16-12)15(20)10-17(2)13-4-7-23(21,22)11-13/h8,13H,3-7,9-11H2,1-2H3/t13-/m0/s1
InChIKeyOLIBPTRJIHBZMQ-ZDUSSCGKSA-N
MW340.45 g/mol
LogP0.04
Rot. Bonds3

About 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone

2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone (PubChem CID 125160933) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone.

Molecular Properties

Compound Name2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone
PubChem CID125160933
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC Name2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone
SMILESCc1cc2n(n1)CCCN(C(=O)CN(C)[C@H]1CCS(=O)(=O)C1)C2
InChIInChI=1S/C15H24N4O3S/c1-12-8-14-9-18(5-3-6-19(14)16-12)15(20)10-17(2)13-4-7-23(21,22)11-13/h8,13H,3-7,9-11H2,1-2H3/t13-/m0/s1
InChIKeyOLIBPTRJIHBZMQ-ZDUSSCGKSA-N
XLogP0.04
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 109001842
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 94397674
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 94397675
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 92612370
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 51224502
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]ethanone
CID 110237585
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 95201450
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 95201449
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 125179585
1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one
CID 109026751
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-phenylazetidin-1-yl]ethanone
CID 94468019
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
CID 99810570

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone?
The IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone (CID 125160933) is 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone.
What is the SMILES notation for 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone?
The canonical SMILES for 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone is Cc1cc2n(n1)CCCN(C(=O)CN(C)[C@H]1CCS(=O)(=O)C1)C2.
What is the InChIKey of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone?
The InChIKey is OLIBPTRJIHBZMQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-12-8-14-9-18(5-3-6-19(14)16-12)15(20)10-17(2)13-4-7-23(21,22)11-13/h8,13H,3-7,9-11H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone?
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone has a molecular weight of 340.45 g/mol, XLogP of 0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-(2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone is sourced from PubChem (CID 125160933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).