propyl 2-[3-[(3-tert-butyl-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

C24H31N3O6S — CID 168974460

IUPACpropyl 2-[3-[(3-tert-butyl-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCOC(=O)c1sc(NC(=O)CCNC(=O)c2cc(C(=O)OC)cc(C(C)(C)C)c2)nc1C
InChIInChI=1S/C24H31N3O6S/c1-7-10-33-22(31)19-14(2)26-23(34-19)27-18(28)8-9-25-20(29)15-11-16(21(30)32-6)13-17(12-15)24(3,4)5/h11-13H,7-10H2,1-6H3,(H,25,29)(H,26,27,28)
InChIKeyCUGZKPBQTDNMGC-UHFFFAOYSA-N
MW489.59 g/mol
LogP3.86
Rot. Bonds9

About propyl 2-[3-[(3-tert-butyl-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

propyl 2-[3-[(3-tert-butyl-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 168974460) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is propyl 2-[3-[(3-tert-butyl-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namepropyl 2-[3-[(3-tert-butyl-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID168974460
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Namepropyl 2-[3-[(3-tert-butyl-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCOC(=O)c1sc(NC(=O)CCNC(=O)c2cc(C(=O)OC)cc(C(C)(C)C)c2)nc1C
InChIInChI=1S/C24H31N3O6S/c1-7-10-33-22(31)19-14(2)26-23(34-19)27-18(28)8-9-25-20(29)15-11-16(21(30)32-6)13-17(12-15)24(3,4)5/h11-13H,7-10H2,1-6H3,(H,25,29)(H,26,27,28)
InChIKeyCUGZKPBQTDNMGC-UHFFFAOYSA-N
XLogP3.86
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze propyl 2-[3-[(3-tert-butyl-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[3-[(3-hydroxy-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 168974581
ethyl 2-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55343953
ethyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17226273
N-methylpropan-1-amine;propyl 4-methyl-2-[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoylamino]-1,3-thiazole-5-carboxylate
CID 168974367
methyl 4-methyl-2-(pentanoylamino)-1,3-thiazole-5-carboxylate
CID 5058750
methyl 2-(4-methoxybutanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 55756724
methyl 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate
CID 3466631
ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 4072445
ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566727
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108808756
propyl 4-[3-[(3,5-dimethoxybenzoyl)amino]propanoylamino]benzoate
CID 17191638
ethyl 2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17192519

Frequently Asked Questions

What is the IUPAC name of propyl 2-[3-[(3-tert-butyl-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of propyl 2-[3-[(3-tert-butyl-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 168974460) is propyl 2-[3-[(3-tert-butyl-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for propyl 2-[3-[(3-tert-butyl-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for propyl 2-[3-[(3-tert-butyl-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCCOC(=O)c1sc(NC(=O)CCNC(=O)c2cc(C(=O)OC)cc(C(C)(C)C)c2)nc1C.
What is the InChIKey of propyl 2-[3-[(3-tert-butyl-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is CUGZKPBQTDNMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-7-10-33-22(31)19-14(2)26-23(34-19)27-18(28)8-9-25-20(29)15-11-16(21(30)32-6)13-17(12-15)24(3,4)5/h11-13H,7-10H2,1-6H3,(H,25,29)(H,26,27,28).
What are the key properties of propyl 2-[3-[(3-tert-butyl-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
propyl 2-[3-[(3-tert-butyl-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 489.59 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[3-[(3-tert-butyl-5-methoxycarbonylbenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 168974460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).