1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride

C15H22ClN3O3S — CID 120875021

IUPAC1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1.Cl
InChIInChI=1S/C15H21N3O3S.ClH/c1-16-10-12-6-8-18(9-7-12)22(19,20)11-14-13-4-2-3-5-15(13)21-17-14;/h2-5,12,16H,6-11H2,1H3;1H
InChIKeyVJFHQPMDXDADCI-UHFFFAOYSA-N
MW359.88 g/mol
LogP2.01
Rot. Bonds5

About 1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride

1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride (PubChem CID 120875021) has the molecular formula C15H22ClN3O3S and a molecular weight of 359.88 g/mol. Its IUPAC name is 1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride
PubChem CID120875021
Molecular FormulaC15H22ClN3O3S
Molecular Weight359.88 g/mol
Exact Mass359.11
IUPAC Name1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1.Cl
InChIInChI=1S/C15H21N3O3S.ClH/c1-16-10-12-6-8-18(9-7-12)22(19,20)11-14-13-4-2-3-5-15(13)21-17-14;/h2-5,12,16H,6-11H2,1H3;1H
InChIKeyVJFHQPMDXDADCI-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
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
methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate
CID 90624414
(3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 120874490
1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride
CID 120875946
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624418
3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624410
2-(1,2-benzoxazol-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 63264257
3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 97306613
N-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine
CID 126887251
3-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one
CID 126941709
2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 99819838
(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 1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride (CID 120875021) is 1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride is CNCC1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1.Cl.
What is the InChIKey of 1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is VJFHQPMDXDADCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S.ClH/c1-16-10-12-6-8-18(9-7-12)22(19,20)11-14-13-4-2-3-5-15(13)21-17-14;/h2-5,12,16H,6-11H2,1H3;1H.
What are the key properties of 1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride?
1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 359.88 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 120875021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).