1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride

C14H20ClN3O3S — CID 120875946

IUPAC1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride
SMILESCNC1CCCN(S(=O)(=O)Cc2noc3ccccc23)C1.Cl
InChIInChI=1S/C14H19N3O3S.ClH/c1-15-11-5-4-8-17(9-11)21(18,19)10-13-12-6-2-3-7-14(12)20-16-13;/h2-3,6-7,11,15H,4-5,8-10H2,1H3;1H
InChIKeyYBIBMFGGFASFIY-UHFFFAOYSA-N
MW345.85 g/mol
LogP1.76
Rot. Bonds4

About 1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride

1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride (PubChem CID 120875946) has the molecular formula C14H20ClN3O3S and a molecular weight of 345.85 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride
PubChem CID120875946
Molecular FormulaC14H20ClN3O3S
Molecular Weight345.85 g/mol
Exact Mass345.09
IUPAC Name1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride
SMILESCNC1CCCN(S(=O)(=O)Cc2noc3ccccc23)C1.Cl
InChIInChI=1S/C14H19N3O3S.ClH/c1-15-11-5-4-8-17(9-11)21(18,19)10-13-12-6-2-3-7-14(12)20-16-13;/h2-3,6-7,11,15H,4-5,8-10H2,1H3;1H
InChIKeyYBIBMFGGFASFIY-UHFFFAOYSA-N
XLogP1.76
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 120874490
1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120875499
1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120875021
1-benzylsulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714938
3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624410
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624418
(4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 124829189
2-(1,2-benzoxazol-3-yl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62534270
methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate
CID 90624414
3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 97306613
1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone
CID 90624533
N-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine
CID 126887251

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride?
The IUPAC name of 1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride (CID 120875946) is 1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride.
What is the SMILES notation for 1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride?
The canonical SMILES for 1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride is CNC1CCCN(S(=O)(=O)Cc2noc3ccccc23)C1.Cl.
What is the InChIKey of 1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride?
The InChIKey is YBIBMFGGFASFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S.ClH/c1-15-11-5-4-8-17(9-11)21(18,19)10-13-12-6-2-3-7-14(12)20-16-13;/h2-3,6-7,11,15H,4-5,8-10H2,1H3;1H.
What are the key properties of 1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride?
1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride has a molecular weight of 345.85 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride is sourced from PubChem (CID 120875946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).