(2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone

C16H21N3O4S — CID 110399539

IUPAC(2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)c2ccc3oc(C)nc3c2)CC1
InChIInChI=1S/C16H21N3O4S/c1-3-10-24(21,22)19-8-6-18(7-9-19)16(20)13-4-5-15-14(11-13)17-12(2)23-15/h4-5,11H,3,6-10H2,1-2H3
InChIKeyCDNVMDJEUGCUJS-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.63
Rot. Bonds4

About (2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone

(2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone (PubChem CID 110399539) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is (2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone
PubChem CID110399539
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name(2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)c2ccc3oc(C)nc3c2)CC1
InChIInChI=1S/C16H21N3O4S/c1-3-10-24(21,22)19-8-6-18(7-9-19)16(20)13-4-5-15-14(11-13)17-12(2)23-15/h4-5,11H,3,6-10H2,1-2H3
InChIKeyCDNVMDJEUGCUJS-UHFFFAOYSA-N
XLogP1.63
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-butylsulfonylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110805000
(2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809951
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110810122
2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110399491
(1,2-dimethylbenzimidazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804882
4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde
CID 110387912
(4-butylsulfonylpiperazin-1-yl)-(2,3-dimethylquinoxalin-6-yl)methanone
CID 108569305
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110399523
ethyl 1-(2-methyl-1,3-benzoxazole-5-carbonyl)piperidine-4-carboxylate
CID 110766273
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387944
[4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110399497
(4-chlorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 777474

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone (CID 110399539) is (2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone is CCCS(=O)(=O)N1CCN(C(=O)c2ccc3oc(C)nc3c2)CC1.
What is the InChIKey of (2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone?
The InChIKey is CDNVMDJEUGCUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-3-10-24(21,22)19-8-6-18(7-9-19)16(20)13-4-5-15-14(11-13)17-12(2)23-15/h4-5,11H,3,6-10H2,1-2H3.
What are the key properties of (2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone?
(2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone has a molecular weight of 351.43 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 110399539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).