N-[(2R,3S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide

C24H33N3O3S2 — CID 159021579

IUPACN-[(2R,3S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(c2csc(C3CC3)n2)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H33N3O3S2/c1-32(28,29)26-21-13-14-27(23-16-31-24(25-23)19-7-8-19)22(21)15-30-20-11-9-18(10-12-20)17-5-3-2-4-6-17/h2-6,16,18-22,26H,7-15H2,1H3/t18?,20?,21-,22-/m0/s1
InChIKeyJTTOMCONRQFGHX-QJWFJBDNSA-N
MW475.68 g/mol
LogP4.26
Rot. Bonds8

About N-[(2R,3S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide

N-[(2R,3S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 159021579) has the molecular formula C24H33N3O3S2 and a molecular weight of 475.68 g/mol. Its IUPAC name is N-[(2R,3S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID159021579
Molecular FormulaC24H33N3O3S2
Molecular Weight475.68 g/mol
Exact Mass475.20
IUPAC NameN-[(2R,3S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(c2csc(C3CC3)n2)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H33N3O3S2/c1-32(28,29)26-21-13-14-27(23-16-31-24(25-23)19-7-8-19)22(21)15-30-20-11-9-18(10-12-20)17-5-3-2-4-6-17/h2-6,16,18-22,26H,7-15H2,1H3/t18?,20?,21-,22-/m0/s1
InChIKeyJTTOMCONRQFGHX-QJWFJBDNSA-N
XLogP4.26
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.68
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide (CID 159021579) is N-[(2R,3S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCN(c2csc(C3CC3)n2)[C@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of N-[(2R,3S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is JTTOMCONRQFGHX-QJWFJBDNSA-N. The full InChI is InChI=1S/C24H33N3O3S2/c1-32(28,29)26-21-13-14-27(23-16-31-24(25-23)19-7-8-19)22(21)15-30-20-11-9-18(10-12-20)17-5-3-2-4-6-17/h2-6,16,18-22,26H,7-15H2,1H3/t18?,20?,21-,22-/m0/s1.
What are the key properties of N-[(2R,3S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(2R,3S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 475.68 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 159021579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).