3-[(2-propylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole;hydrochloride

C15H22ClN3O3S — CID 120876191

IUPAC3-[(2-propylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole;hydrochloride
SMILESCCCC1CNCCN1S(=O)(=O)Cc1noc2ccccc12.Cl
InChIInChI=1S/C15H21N3O3S.ClH/c1-2-5-12-10-16-8-9-18(12)22(19,20)11-14-13-6-3-4-7-15(13)21-17-14;/h3-4,6-7,12,16H,2,5,8-11H2,1H3;1H
InChIKeyQBZSMLZPGDPQKM-UHFFFAOYSA-N
MW359.88 g/mol
LogP2.15
Rot. Bonds5

About 3-[(2-propylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole;hydrochloride

3-[(2-propylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole;hydrochloride (PubChem CID 120876191) has the molecular formula C15H22ClN3O3S and a molecular weight of 359.88 g/mol. Its IUPAC name is 3-[(2-propylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole;hydrochloride.

Molecular Properties

Compound Name3-[(2-propylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole;hydrochloride
PubChem CID120876191
Molecular FormulaC15H22ClN3O3S
Molecular Weight359.88 g/mol
Exact Mass359.11
IUPAC Name3-[(2-propylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole;hydrochloride
SMILESCCCC1CNCCN1S(=O)(=O)Cc1noc2ccccc12.Cl
InChIInChI=1S/C15H21N3O3S.ClH/c1-2-5-12-10-16-8-9-18(12)22(19,20)11-14-13-6-3-4-7-15(13)21-17-14;/h3-4,6-7,12,16H,2,5,8-11H2,1H3;1H
InChIKeyQBZSMLZPGDPQKM-UHFFFAOYSA-N
XLogP2.15
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120875499
3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonylmethyl)-1,2-benzoxazole
CID 120876240
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624418
3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole
CID 90624413
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
1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120875021
1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone
CID 90624533
[(2S,4S)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)-4-fluoropyrrolidin-2-yl]methanol
CID 154737367
1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride
CID 120875946
methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate
CID 90624414
(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 3-[(2-propylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole;hydrochloride?
The IUPAC name of 3-[(2-propylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole;hydrochloride (CID 120876191) is 3-[(2-propylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole;hydrochloride.
What is the SMILES notation for 3-[(2-propylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole;hydrochloride?
The canonical SMILES for 3-[(2-propylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole;hydrochloride is CCCC1CNCCN1S(=O)(=O)Cc1noc2ccccc12.Cl.
What is the InChIKey of 3-[(2-propylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole;hydrochloride?
The InChIKey is QBZSMLZPGDPQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S.ClH/c1-2-5-12-10-16-8-9-18(12)22(19,20)11-14-13-6-3-4-7-15(13)21-17-14;/h3-4,6-7,12,16H,2,5,8-11H2,1H3;1H.
What are the key properties of 3-[(2-propylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole;hydrochloride?
3-[(2-propylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole;hydrochloride has a molecular weight of 359.88 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-propylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole;hydrochloride is sourced from PubChem (CID 120876191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).