2-[(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid

C22H29N3O5S2 — CID 174208884

IUPAC2-[(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCS(=O)(=O)N[C@H]1CCN(c2ncc(C(=O)O)s2)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H29N3O5S2/c1-32(28,29)24-18-11-12-25(22-23-13-20(31-22)21(26)27)19(18)14-30-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-6,13,16-19,24H,7-12,14H2,1H3,(H,26,27)/t16?,17?,18-,19-/m0/s1
InChIKeyHTSBWSCURDAVEM-BTRQGYIVSA-N
MW479.62 g/mol
LogP3.08
Rot. Bonds8

About 2-[(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid

2-[(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 174208884) has the molecular formula C22H29N3O5S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 2-[(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID174208884
Molecular FormulaC22H29N3O5S2
Molecular Weight479.62 g/mol
Exact Mass479.15
IUPAC Name2-[(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCS(=O)(=O)N[C@H]1CCN(c2ncc(C(=O)O)s2)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H29N3O5S2/c1-32(28,29)24-18-11-12-25(22-23-13-20(31-22)21(26)27)19(18)14-30-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-6,13,16-19,24H,7-12,14H2,1H3,(H,26,27)/t16?,17?,18-,19-/m0/s1
InChIKeyHTSBWSCURDAVEM-BTRQGYIVSA-N
XLogP3.08
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3S)-1-(1-methyl-1,2,4-triazol-3-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 166587250
3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 172784142
N-[(2R,3S)-1-[6-(hydroxymethyl)-5-methyl-3-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 155780621
N-[(2R,3S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 155780591
N-[(2R,3S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 159021579
N-[(2R,3S)-1-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 154681368
N-[(3S)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 166587272
N-[(2R,3S)-1-[4-(dimethylamino)-2-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 157186853
(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid
CID 146472089
(2R,3S)-N-cyclopropyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxamide
CID 154681390
N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)pyrrolidin-3-yl]methanesulfonamide
CID 155780574
N-[(2S,3R)-1-(oxetane-3-carbonyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472007

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 174208884) is 2-[(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid is CS(=O)(=O)N[C@H]1CCN(c2ncc(C(=O)O)s2)[C@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of 2-[(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is HTSBWSCURDAVEM-BTRQGYIVSA-N. The full InChI is InChI=1S/C22H29N3O5S2/c1-32(28,29)24-18-11-12-25(22-23-13-20(31-22)21(26)27)19(18)14-30-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-6,13,16-19,24H,7-12,14H2,1H3,(H,26,27)/t16?,17?,18-,19-/m0/s1.
What are the key properties of 2-[(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 479.62 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 174208884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).