2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide

C17H22N4O4S — CID 99819838

IUPAC2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide
SMILESO=C(CN1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1)NC1CC1
InChIInChI=1S/C17H22N4O4S/c22-17(18-13-5-6-13)11-20-7-9-21(10-8-20)26(23,24)12-15-14-3-1-2-4-16(14)25-19-15/h1-4,13H,5-12H2,(H,18,22)
InChIKeyDLAJPRIOTGYOCR-UHFFFAOYSA-N
MW378.45 g/mol
LogP0.55
Rot. Bonds6

About 2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide

2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide (PubChem CID 99819838) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide
PubChem CID99819838
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide
SMILESO=C(CN1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1)NC1CC1
InChIInChI=1S/C17H22N4O4S/c22-17(18-13-5-6-13)11-20-7-9-21(10-8-20)26(23,24)12-15-14-3-1-2-4-16(14)25-19-15/h1-4,13H,5-12H2,(H,18,22)
InChIKeyDLAJPRIOTGYOCR-UHFFFAOYSA-N
XLogP0.55
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone
CID 90624533
methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate
CID 90624414
[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 99822723
3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole
CID 90624413
1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120875021
1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride
CID 120875946
2-(4-benzylsulfonylpiperazin-1-yl)-N-(cyclopropylcarbamoyl)acetamide
CID 9443334
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624418
3-[[4-(3-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 90624423
2-(1,2-benzoxazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)cyclohexyl]acetamide
CID 175642643
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropylacetamide
CID 32717261
[(2S,4S)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)-4-fluoropyrrolidin-2-yl]methanol
CID 154737367

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide?
The IUPAC name of 2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide (CID 99819838) is 2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide is O=C(CN1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1)NC1CC1.
What is the InChIKey of 2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide?
The InChIKey is DLAJPRIOTGYOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c22-17(18-13-5-6-13)11-20-7-9-21(10-8-20)26(23,24)12-15-14-3-1-2-4-16(14)25-19-15/h1-4,13H,5-12H2,(H,18,22).
What are the key properties of 2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide?
2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide has a molecular weight of 378.45 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 99819838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).