N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-thiazolidine-5-carboxamide

C20H31ClFN3O4S — CID 147429882

IUPACN-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-thiazolidine-5-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCNS3)(CC1)C[C@@H]2O
InChIInChI=1S/C20H31ClFN3O4S/c21-13-2-1-12(9-14(13)22)29-11-17(27)24-20-6-4-19(5-7-20,10-16(20)26)25-18(28)15-3-8-23-30-15/h12-16,23,26H,1-11H2,(H,24,27)(H,25,28)/t12?,13?,14?,15?,16-,19?,20?/m0/s1
InChIKeyXQNIBCUDHGMEFX-SVOXAXPJSA-N
MW464.00 g/mol
LogP1.56
Rot. Bonds6

About N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-thiazolidine-5-carboxamide

N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-thiazolidine-5-carboxamide (PubChem CID 147429882) has the molecular formula C20H31ClFN3O4S and a molecular weight of 464.00 g/mol. Its IUPAC name is N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-thiazolidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-thiazolidine-5-carboxamide
PubChem CID147429882
Molecular FormulaC20H31ClFN3O4S
Molecular Weight464.00 g/mol
Exact Mass463.17
IUPAC NameN-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-thiazolidine-5-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCNS3)(CC1)C[C@@H]2O
InChIInChI=1S/C20H31ClFN3O4S/c21-13-2-1-12(9-14(13)22)29-11-17(27)24-20-6-4-19(5-7-20,10-16(20)26)25-18(28)15-3-8-23-30-15/h12-16,23,26H,1-11H2,(H,24,27)(H,25,28)/t12?,13?,14?,15?,16-,19?,20?/m0/s1
InChIKeyXQNIBCUDHGMEFX-SVOXAXPJSA-N
XLogP1.56
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.00
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-thiazolidine-5-carboxamide?
The IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-thiazolidine-5-carboxamide (CID 147429882) is N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-thiazolidine-5-carboxamide.
What is the SMILES notation for N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-thiazolidine-5-carboxamide?
The canonical SMILES for N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-thiazolidine-5-carboxamide is O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCNS3)(CC1)C[C@@H]2O.
What is the InChIKey of N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-thiazolidine-5-carboxamide?
The InChIKey is XQNIBCUDHGMEFX-SVOXAXPJSA-N. The full InChI is InChI=1S/C20H31ClFN3O4S/c21-13-2-1-12(9-14(13)22)29-11-17(27)24-20-6-4-19(5-7-20,10-16(20)26)25-18(28)15-3-8-23-30-15/h12-16,23,26H,1-11H2,(H,24,27)(H,25,28)/t12?,13?,14?,15?,16-,19?,20?/m0/s1.
What are the key properties of N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-thiazolidine-5-carboxamide?
N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-thiazolidine-5-carboxamide has a molecular weight of 464.00 g/mol, XLogP of 1.56, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-thiazolidine-5-carboxamide is sourced from PubChem (CID 147429882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).