N-[(3S)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide

C28H35N3O3S2 — CID 166587272

IUPACN-[(3S)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCc1nc(-c2ccccc2)sc1N1CC[C@H](NS(C)(=O)=O)C1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C28H35N3O3S2/c1-20-28(35-27(29-20)23-11-7-4-8-12-23)31-18-17-25(30-36(2,32)33)26(31)19-34-24-15-13-22(14-16-24)21-9-5-3-6-10-21/h3-12,22,24-26,30H,13-19H2,1-2H3/t22?,24?,25-,26?/m0/s1
InChIKeyQVWMIDHYSWJGCM-HAXUFUQLSA-N
MW525.74 g/mol
LogP5.36
Rot. Bonds8

About N-[(3S)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide

N-[(3S)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 166587272) has the molecular formula C28H35N3O3S2 and a molecular weight of 525.74 g/mol. Its IUPAC name is N-[(3S)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID166587272
Molecular FormulaC28H35N3O3S2
Molecular Weight525.74 g/mol
Exact Mass525.21
IUPAC NameN-[(3S)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCc1nc(-c2ccccc2)sc1N1CC[C@H](NS(C)(=O)=O)C1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C28H35N3O3S2/c1-20-28(35-27(29-20)23-11-7-4-8-12-23)31-18-17-25(30-36(2,32)33)26(31)19-34-24-15-13-22(14-16-24)21-9-5-3-6-10-21/h3-12,22,24-26,30H,13-19H2,1-2H3/t22?,24?,25-,26?/m0/s1
InChIKeyQVWMIDHYSWJGCM-HAXUFUQLSA-N
XLogP5.36
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.74
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide (CID 166587272) is N-[(3S)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide is Cc1nc(-c2ccccc2)sc1N1CC[C@H](NS(C)(=O)=O)C1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of N-[(3S)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is QVWMIDHYSWJGCM-HAXUFUQLSA-N. The full InChI is InChI=1S/C28H35N3O3S2/c1-20-28(35-27(29-20)23-11-7-4-8-12-23)31-18-17-25(30-36(2,32)33)26(31)19-34-24-15-13-22(14-16-24)21-9-5-3-6-10-21/h3-12,22,24-26,30H,13-19H2,1-2H3/t22?,24?,25-,26?/m0/s1.
What are the key properties of N-[(3S)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(3S)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 525.74 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 166587272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).