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

C26H32N4O3S2 — CID 155780574

IUPACN-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(c2csc(-c3ccncc3)n2)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H32N4O3S2/c1-35(31,32)29-23-13-16-30(25-18-34-26(28-25)21-11-14-27-15-12-21)24(23)17-33-22-9-7-20(8-10-22)19-5-3-2-4-6-19/h2-6,11-12,14-15,18,20,22-24,29H,7-10,13,16-17H2,1H3/t20?,22?,23-,24-/m0/s1
InChIKeyGMSUPYVXPLBKKP-OQRQZERFSA-N
MW512.70 g/mol
LogP4.44
Rot. Bonds8

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

N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 155780574) has the molecular formula C26H32N4O3S2 and a molecular weight of 512.70 g/mol. Its IUPAC name is N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID155780574
Molecular FormulaC26H32N4O3S2
Molecular Weight512.70 g/mol
Exact Mass512.19
IUPAC NameN-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(c2csc(-c3ccncc3)n2)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H32N4O3S2/c1-35(31,32)29-23-13-16-30(25-18-34-26(28-25)21-11-14-27-15-12-21)24(23)17-33-22-9-7-20(8-10-22)19-5-3-2-4-6-19/h2-6,11-12,14-15,18,20,22-24,29H,7-10,13,16-17H2,1H3/t20?,22?,23-,24-/m0/s1
InChIKeyGMSUPYVXPLBKKP-OQRQZERFSA-N
XLogP4.44
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)pyrrolidin-3-yl]methanesulfonamide (CID 155780574) is N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCN(c2csc(-c3ccncc3)n2)[C@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is GMSUPYVXPLBKKP-OQRQZERFSA-N. The full InChI is InChI=1S/C26H32N4O3S2/c1-35(31,32)29-23-13-16-30(25-18-34-26(28-25)21-11-14-27-15-12-21)24(23)17-33-22-9-7-20(8-10-22)19-5-3-2-4-6-19/h2-6,11-12,14-15,18,20,22-24,29H,7-10,13,16-17H2,1H3/t20?,22?,23-,24-/m0/s1.
What are the key properties of N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)pyrrolidin-3-yl]methanesulfonamide?
N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 512.70 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 155780574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).