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

C24H33N3O4S2 — CID 130310216

IUPACN-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-[2-(1,3-thiazol-2-yl)acetyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)Cc2nccs2)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H33N3O4S2/c1-33(29,30)26-21-8-5-14-27(24(28)16-23-25-13-15-32-23)22(21)17-31-20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-4,6-7,13,15,19-22,26H,5,8-12,14,16-17H2,1H3/t19?,20?,21-,22-/m0/s1
InChIKeyMDUDPQVMHAHXIV-UJKMTWAASA-N
MW491.68 g/mol
LogP3.34
Rot. Bonds8

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

N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-[2-(1,3-thiazol-2-yl)acetyl]piperidin-3-yl]methanesulfonamide (PubChem CID 130310216) has the molecular formula C24H33N3O4S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-[2-(1,3-thiazol-2-yl)acetyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-[2-(1,3-thiazol-2-yl)acetyl]piperidin-3-yl]methanesulfonamide
PubChem CID130310216
Molecular FormulaC24H33N3O4S2
Molecular Weight491.68 g/mol
Exact Mass491.19
IUPAC NameN-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-[2-(1,3-thiazol-2-yl)acetyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)Cc2nccs2)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H33N3O4S2/c1-33(29,30)26-21-8-5-14-27(24(28)16-23-25-13-15-32-23)22(21)17-31-20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-4,6-7,13,15,19-22,26H,5,8-12,14,16-17H2,1H3/t19?,20?,21-,22-/m0/s1
InChIKeyMDUDPQVMHAHXIV-UJKMTWAASA-N
XLogP3.34
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-[2-(1,3-thiazol-2-yl)acetyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-[2-(1,3-thiazol-2-yl)acetyl]piperidin-3-yl]methanesulfonamide (CID 130310216) is N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-[2-(1,3-thiazol-2-yl)acetyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-[2-(1,3-thiazol-2-yl)acetyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-[2-(1,3-thiazol-2-yl)acetyl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN(C(=O)Cc2nccs2)[C@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-[2-(1,3-thiazol-2-yl)acetyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is MDUDPQVMHAHXIV-UJKMTWAASA-N. The full InChI is InChI=1S/C24H33N3O4S2/c1-33(29,30)26-21-8-5-14-27(24(28)16-23-25-13-15-32-23)22(21)17-31-20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-4,6-7,13,15,19-22,26H,5,8-12,14,16-17H2,1H3/t19?,20?,21-,22-/m0/s1.
What are the key properties of N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-[2-(1,3-thiazol-2-yl)acetyl]piperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-[2-(1,3-thiazol-2-yl)acetyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 491.68 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-[2-(1,3-thiazol-2-yl)acetyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 130310216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).