2-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C15H27N3O4S — CID 94025427

IUPAC2-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)CN(C[C@@H]2CCOC2)C2CC2)CC1
InChIInChI=1S/C15H27N3O4S/c1-23(20,21)18-7-5-16(6-8-18)15(19)11-17(14-2-3-14)10-13-4-9-22-12-13/h13-14H,2-12H2,1H3/t13-/m0/s1
InChIKeyKQWAILVPHOXBOC-ZDUSSCGKSA-N
MW345.47 g/mol
LogP-0.41
Rot. Bonds6

About 2-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 94025427) has the molecular formula C15H27N3O4S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID94025427
Molecular FormulaC15H27N3O4S
Molecular Weight345.47 g/mol
Exact Mass345.17
IUPAC Name2-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)CN(C[C@@H]2CCOC2)C2CC2)CC1
InChIInChI=1S/C15H27N3O4S/c1-23(20,21)18-7-5-16(6-8-18)15(19)11-17(14-2-3-14)10-13-4-9-22-12-13/h13-14H,2-12H2,1H3/t13-/m0/s1
InChIKeyKQWAILVPHOXBOC-ZDUSSCGKSA-N
XLogP-0.41
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methylsulfonyl-N-[[(3S)-oxolan-3-yl]methyl]piperazine-1-carboxamide
CID 94124307
N-ethyl-1-methylsulfonyl-N-[[(3R)-oxolan-3-yl]methyl]piperidine-4-carboxamide
CID 94174849
2-[cyclopropyl(oxolan-3-ylmethyl)amino]-N-methyl-N-propan-2-ylacetamide
CID 86989385
methyl 2-[cyclopentyl(oxolan-3-ylmethyl)amino]acetate
CID 80708077
N-cyclopropyl-2-[cyclopropyl(oxolan-3-ylmethyl)amino]acetamide
CID 51080751
N-(2-acetamidoethyl)-2-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]acetamide
CID 51946798
2-[methyl-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]amino]-1-(4-methylpiperidin-1-yl)ethanone
CID 95901062
2-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]acetic acid
CID 43442487
2-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]-N-phenylacetamide
CID 51728486
2-[(1-methylsulfonylpiperidin-4-yl)-[3-[(3R)-oxan-3-yl]propanoyl]amino]acetic acid
CID 129343019
2-[cyclopropyl(2-hydroxyethyl)amino]-1-morpholin-4-ylethanone
CID 60774443
N-methyl-N-(oxolan-3-ylmethyl)pyrrolidine-1-sulfonamide
CID 131950651

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 94025427) is 2-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is CS(=O)(=O)N1CCN(C(=O)CN(C[C@@H]2CCOC2)C2CC2)CC1.
What is the InChIKey of 2-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is KQWAILVPHOXBOC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H27N3O4S/c1-23(20,21)18-7-5-16(6-8-18)15(19)11-17(14-2-3-14)10-13-4-9-22-12-13/h13-14H,2-12H2,1H3/t13-/m0/s1.
What are the key properties of 2-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 345.47 g/mol, XLogP of -0.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 94025427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).