methyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C25H29N3O4S2 — CID 55383362

IUPACmethyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)nc1C
InChIInChI=1S/C25H29N3O4S2/c1-14-21(23(31)32-2)34-24(26-14)27-22(30)18-5-3-4-6-19(18)33-13-20(29)28-25-10-15-7-16(11-25)9-17(8-15)12-25/h3-6,15-17H,7-13H2,1-2H3,(H,28,29)(H,26,27,30)
InChIKeyXOZJWWOEYJZZCZ-UHFFFAOYSA-N
MW499.66 g/mol
LogP4.67
Rot. Bonds7

About methyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55383362) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is methyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55383362
Molecular FormulaC25H29N3O4S2
Molecular Weight499.66 g/mol
Exact Mass499.16
IUPAC Namemethyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)nc1C
InChIInChI=1S/C25H29N3O4S2/c1-14-21(23(31)32-2)34-24(26-14)27-22(30)18-5-3-4-6-19(18)33-13-20(29)28-25-10-15-7-16(11-25)9-17(8-15)12-25/h3-6,15-17H,7-13H2,1-2H3,(H,28,29)(H,26,27,30)
InChIKeyXOZJWWOEYJZZCZ-UHFFFAOYSA-N
XLogP4.67
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide
CID 26409410
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 26365297
methyl 2-[[2-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3601092
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethylphenyl)benzamide
CID 26909435
(4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16577369
N-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55334827
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-(2-methylphenyl)ethyl]benzamide
CID 112762446
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 16552997
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(2S)-2-phenylpropyl]benzamide
CID 41113839
[2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502171
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
CID 40834655
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)benzamide
CID 26198862

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55383362) is methyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)nc1C.
What is the InChIKey of methyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is XOZJWWOEYJZZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-14-21(23(31)32-2)34-24(26-14)27-22(30)18-5-3-4-6-19(18)33-13-20(29)28-25-10-15-7-16(11-25)9-17(8-15)12-25/h3-6,15-17H,7-13H2,1-2H3,(H,28,29)(H,26,27,30).
What are the key properties of methyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 499.66 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55383362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).