N-[4-[(5S,7S)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide

C21H23ClN2O2S — CID 98161330

IUPACN-[4-[(5S,7S)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)Nc1nc(C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)cs1
InChIInChI=1S/C21H23ClN2O2S/c22-21-9-14-6-15(10-21)8-20(7-14,13-21)17-12-27-19(23-17)24-18(25)11-26-16-4-2-1-3-5-16/h1-5,12,14-15H,6-11,13H2,(H,23,24,25)/t14-,15-,20?,21?/m0/s1
InChIKeyWXMDGVMKMHDJPE-LDSOLPTJSA-N
MW402.95 g/mol
LogP4.99
Rot. Bonds5

About N-[4-[(5S,7S)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide

N-[4-[(5S,7S)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide (PubChem CID 98161330) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is N-[4-[(5S,7S)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[4-[(5S,7S)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide
PubChem CID98161330
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC NameN-[4-[(5S,7S)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)Nc1nc(C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)cs1
InChIInChI=1S/C21H23ClN2O2S/c22-21-9-14-6-15(10-21)8-20(7-14,13-21)17-12-27-19(23-17)24-18(25)11-26-16-4-2-1-3-5-16/h1-5,12,14-15H,6-11,13H2,(H,23,24,25)/t14-,15-,20?,21?/m0/s1
InChIKeyWXMDGVMKMHDJPE-LDSOLPTJSA-N
XLogP4.99
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5S,7S)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[4-[(5S,7S)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide (CID 98161330) is N-[4-[(5S,7S)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[4-[(5S,7S)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[4-[(5S,7S)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide is O=C(COc1ccccc1)Nc1nc(C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)cs1.
What is the InChIKey of N-[4-[(5S,7S)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide?
The InChIKey is WXMDGVMKMHDJPE-LDSOLPTJSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c22-21-9-14-6-15(10-21)8-20(7-14,13-21)17-12-27-19(23-17)24-18(25)11-26-16-4-2-1-3-5-16/h1-5,12,14-15H,6-11,13H2,(H,23,24,25)/t14-,15-,20?,21?/m0/s1.
What are the key properties of N-[4-[(5S,7S)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide?
N-[4-[(5S,7S)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide has a molecular weight of 402.95 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5S,7S)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 98161330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).