[(3S,5R)-3,5-dimethylpiperidin-1-yl]-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone

C26H33N5O3S — CID 1469748

IUPAC[(3S,5R)-3,5-dimethylpiperidin-1-yl]-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone
SMILESCc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N3C[C@H](C)C[C@H](C)C3)cc2)CC1
InChIInChI=1S/C26H33N5O3S/c1-18-4-9-25-24(15-18)27-28-31(25)22-10-12-30(13-11-22)35(33,34)23-7-5-21(6-8-23)26(32)29-16-19(2)14-20(3)17-29/h4-9,15,19-20,22H,10-14,16-17H2,1-3H3/t19-,20+
InChIKeyNAUGWYFCIIKCRI-BGYRXZFFSA-N
MW495.65 g/mol
LogP3.88
Rot. Bonds4

About [(3S,5R)-3,5-dimethylpiperidin-1-yl]-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone

[(3S,5R)-3,5-dimethylpiperidin-1-yl]-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone (PubChem CID 1469748) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is [(3S,5R)-3,5-dimethylpiperidin-1-yl]-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone.

Molecular Properties

Compound Name[(3S,5R)-3,5-dimethylpiperidin-1-yl]-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone
PubChem CID1469748
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC Name[(3S,5R)-3,5-dimethylpiperidin-1-yl]-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone
SMILESCc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N3C[C@H](C)C[C@H](C)C3)cc2)CC1
InChIInChI=1S/C26H33N5O3S/c1-18-4-9-25-24(15-18)27-28-31(25)22-10-12-30(13-11-22)35(33,34)23-7-5-21(6-8-23)26(32)29-16-19(2)14-20(3)17-29/h4-9,15,19-20,22H,10-14,16-17H2,1-3H3/t19-,20+
InChIKeyNAUGWYFCIIKCRI-BGYRXZFFSA-N
XLogP3.88
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzamide
CID 656159
4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonyl-N-[(1R,2S)-2-methylcyclohexyl]benzamide
CID 1469744
4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonyl-N-(2-methylcyclohexyl)benzamide
CID 3219957
5-fluoro-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole
CID 43814471
1-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole
CID 1469697
(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methanone
CID 3113347
[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 24542893
4-(5-methylbenzotriazol-1-yl)-N,N-diphenylpiperidine-1-carboxamide
CID 1469699
1-cyclopropylbenzotriazole-5-carboxylic acid
CID 10465474
1-[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 30453081
1-[4-[4-(3-methylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 109060483
5-fluoro-1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole
CID 1469807

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3,5-dimethylpiperidin-1-yl]-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone?
The IUPAC name of [(3S,5R)-3,5-dimethylpiperidin-1-yl]-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone (CID 1469748) is [(3S,5R)-3,5-dimethylpiperidin-1-yl]-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone.
What is the SMILES notation for [(3S,5R)-3,5-dimethylpiperidin-1-yl]-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone?
The canonical SMILES for [(3S,5R)-3,5-dimethylpiperidin-1-yl]-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone is Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N3C[C@H](C)C[C@H](C)C3)cc2)CC1.
What is the InChIKey of [(3S,5R)-3,5-dimethylpiperidin-1-yl]-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone?
The InChIKey is NAUGWYFCIIKCRI-BGYRXZFFSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-18-4-9-25-24(15-18)27-28-31(25)22-10-12-30(13-11-22)35(33,34)23-7-5-21(6-8-23)26(32)29-16-19(2)14-20(3)17-29/h4-9,15,19-20,22H,10-14,16-17H2,1-3H3/t19-,20+.
What are the key properties of [(3S,5R)-3,5-dimethylpiperidin-1-yl]-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone?
[(3S,5R)-3,5-dimethylpiperidin-1-yl]-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone has a molecular weight of 495.65 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3,5-dimethylpiperidin-1-yl]-[4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]methanone is sourced from PubChem (CID 1469748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).