[(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

C23H24Cl2N2O4S — CID 26057932

IUPAC[(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESC[C@H](OC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C23H24Cl2N2O4S/c1-12(31-20(29)22-6-13-4-14(7-22)9-23(30,8-13)11-22)19(28)27-21-26-18(10-32-21)15-2-3-16(24)17(25)5-15/h2-3,5,10,12-14,30H,4,6-9,11H2,1H3,(H,26,27,28)/t12-,13-,14+,22?,23?/m0/s1
InChIKeyKLIQTAKNHLYQGM-HSWHQYOUSA-N
MW495.43 g/mol
LogP5.32
Rot. Bonds5

About [(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

[(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 26057932) has the molecular formula C23H24Cl2N2O4S and a molecular weight of 495.43 g/mol. Its IUPAC name is [(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID26057932
Molecular FormulaC23H24Cl2N2O4S
Molecular Weight495.43 g/mol
Exact Mass494.08
IUPAC Name[(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESC[C@H](OC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C23H24Cl2N2O4S/c1-12(31-20(29)22-6-13-4-14(7-22)9-23(30,8-13)11-22)19(28)27-21-26-18(10-32-21)15-2-3-16(24)17(25)5-15/h2-3,5,10,12-14,30H,4,6-9,11H2,1H3,(H,26,27,28)/t12-,13-,14+,22?,23?/m0/s1
InChIKeyKLIQTAKNHLYQGM-HSWHQYOUSA-N
XLogP5.32
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.43
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate
CID 25376912
(5S,7R)-3-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 7948017
[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4302998
[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6186113
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)sulfanylpropanamide
CID 23772582
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 98363349
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 27361095
(5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 98277662
[(2R)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2413173
(2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]propanamide
CID 27968639
2-N,5-N-bis[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]thiophene-2,5-dicarboxamide
CID 5121730
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775704

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (CID 26057932) is [(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is C[C@H](OC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of [(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is KLIQTAKNHLYQGM-HSWHQYOUSA-N. The full InChI is InChI=1S/C23H24Cl2N2O4S/c1-12(31-20(29)22-6-13-4-14(7-22)9-23(30,8-13)11-22)19(28)27-21-26-18(10-32-21)15-2-3-16(24)17(25)5-15/h2-3,5,10,12-14,30H,4,6-9,11H2,1H3,(H,26,27,28)/t12-,13-,14+,22?,23?/m0/s1.
What are the key properties of [(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
[(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 495.43 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 26057932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).