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

C19H25N3O4S — CID 99822723

IUPAC[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1
InChIInChI=1S/C19H25N3O4S/c23-19(15-6-2-1-3-7-15)21-10-12-22(13-11-21)27(24,25)14-17-16-8-4-5-9-18(16)26-20-17/h4-5,8-9,15H,1-3,6-7,10-14H2
InChIKeyJVBWSPYDQGWJLK-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.38
Rot. Bonds4

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

[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone (PubChem CID 99822723) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is [4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
PubChem CID99822723
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1
InChIInChI=1S/C19H25N3O4S/c23-19(15-6-2-1-3-7-15)21-10-12-22(13-11-21)27(24,25)14-17-16-8-4-5-9-18(16)26-20-17/h4-5,8-9,15H,1-3,6-7,10-14H2
InChIKeyJVBWSPYDQGWJLK-UHFFFAOYSA-N
XLogP2.38
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole
CID 90624413
[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-cyclohexylmethanone
CID 20972229
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]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 91629604
2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 99819838
3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624410
(3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 120874490
cyclopentyl-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110364805
N-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine
CID 126887251
1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride
CID 120875946
(4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 124829189

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone?
The IUPAC name of [4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone (CID 99822723) is [4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone is O=C(C1CCCCC1)N1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1.
What is the InChIKey of [4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone?
The InChIKey is JVBWSPYDQGWJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c23-19(15-6-2-1-3-7-15)21-10-12-22(13-11-21)27(24,25)14-17-16-8-4-5-9-18(16)26-20-17/h4-5,8-9,15H,1-3,6-7,10-14H2.
What are the key properties of [4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone?
[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone has a molecular weight of 391.49 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 99822723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).