3-[[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole

C16H19N5O3S — CID 129328510

IUPAC3-[[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole
SMILESCN1CCN(S(=O)(=O)Cc2noc3ccccc23)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C16H19N5O3S/c1-20-8-9-21(10-14(20)16-17-6-7-18-16)25(22,23)11-13-12-4-2-3-5-15(12)24-19-13/h2-7,14H,8-11H2,1H3,(H,17,18)/t14-/m0/s1
InChIKeyBNCMALVDHIKIQG-AWEZNQCLSA-N
MW361.43 g/mol
LogP1.37
Rot. Bonds4

About 3-[[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole

3-[[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole (PubChem CID 129328510) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is 3-[[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole
PubChem CID129328510
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name3-[[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole
SMILESCN1CCN(S(=O)(=O)Cc2noc3ccccc23)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C16H19N5O3S/c1-20-8-9-21(10-14(20)16-17-6-7-18-16)25(22,23)11-13-12-4-2-3-5-15(12)24-19-13/h2-7,14H,8-11H2,1H3,(H,17,18)/t14-/m0/s1
InChIKeyBNCMALVDHIKIQG-AWEZNQCLSA-N
XLogP1.37
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzylsulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
CID 129000338
3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624410
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
(2S)-4-(cyclohexylmethylsulfonyl)-2-(1H-imidazol-2-yl)-1-methylpiperazine
CID 129334154
(3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 120874490
3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole
CID 90624413
1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone
CID 90624533
3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 126946494
(2R)-2-(1H-imidazol-2-yl)-1-methyl-4-thiophen-2-ylsulfonylpiperazine
CID 129334414
3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 126893892
[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 99822723

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole?
The IUPAC name of 3-[[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole (CID 129328510) is 3-[[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole?
The canonical SMILES for 3-[[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole is CN1CCN(S(=O)(=O)Cc2noc3ccccc23)C[C@H]1c1ncc[nH]1.
What is the InChIKey of 3-[[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole?
The InChIKey is BNCMALVDHIKIQG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-20-8-9-21(10-14(20)16-17-6-7-18-16)25(22,23)11-13-12-4-2-3-5-15(12)24-19-13/h2-7,14H,8-11H2,1H3,(H,17,18)/t14-/m0/s1.
What are the key properties of 3-[[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole?
3-[[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole has a molecular weight of 361.43 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole is sourced from PubChem (CID 129328510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).