tert-butyl 4-[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]butanoate

C24H39N3O3S — CID 58183155

IUPACtert-butyl 4-[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]butanoate
SMILESCC(C)(C)OC(=O)CCCc1cnc(NC(=O)N(C2CCCCC2)C2CCCCC2)s1
InChIInChI=1S/C24H39N3O3S/c1-24(2,3)30-21(28)16-10-15-20-17-25-22(31-20)26-23(29)27(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h17-19H,4-16H2,1-3H3,(H,25,26,29)
InChIKeyTVEOUEKKYIOZPV-UHFFFAOYSA-N
MW449.66 g/mol
LogP6.31
Rot. Bonds7

About tert-butyl 4-[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]butanoate

tert-butyl 4-[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]butanoate (PubChem CID 58183155) has the molecular formula C24H39N3O3S and a molecular weight of 449.66 g/mol. Its IUPAC name is tert-butyl 4-[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]butanoate
PubChem CID58183155
Molecular FormulaC24H39N3O3S
Molecular Weight449.66 g/mol
Exact Mass449.27
IUPAC Nametert-butyl 4-[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]butanoate
SMILESCC(C)(C)OC(=O)CCCc1cnc(NC(=O)N(C2CCCCC2)C2CCCCC2)s1
InChIInChI=1S/C24H39N3O3S/c1-24(2,3)30-21(28)16-10-15-20-17-25-22(31-20)26-23(29)27(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h17-19H,4-16H2,1-3H3,(H,25,26,29)
InChIKeyTVEOUEKKYIOZPV-UHFFFAOYSA-N
XLogP6.31
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.66
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[(benzylamino)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea
CID 141119437
3-(5-bromo-1,3-thiazol-2-yl)-1,1-dicyclohexylurea
CID 11176632
3-[5-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,1-dicyclohexylurea
CID 87417769
ethyl 3-[[2-[[cyclobutyl(cycloheptyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 87185806
4-[cyclohexyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 87412592
1-cyclopentyl-1-(4-methylcyclohexyl)-3-(5-sulfanyl-1,3-thiazol-2-yl)urea
CID 141119422
2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazole-5-sulfonic acid
CID 87416992
1,1-dicyclohexyl-3-(5-pentylsulfanyl-1,3-thiazol-2-yl)urea
CID 87192872
ethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 87186052
5-[2-carboxypropan-2-yl(sulfinato)amino]-2-[[cyclohexyl-(4-propoxycyclohexyl)carbamoyl]amino]-1,3-thiazole
CID 91807995
3-(5-chloro-1,3-thiazol-2-yl)-1-cyclopentyl-1-(thian-4-yl)urea
CID 11772353
methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate
CID 87185916

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]butanoate?
The IUPAC name of tert-butyl 4-[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]butanoate (CID 58183155) is tert-butyl 4-[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]butanoate.
What is the SMILES notation for tert-butyl 4-[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]butanoate?
The canonical SMILES for tert-butyl 4-[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]butanoate is CC(C)(C)OC(=O)CCCc1cnc(NC(=O)N(C2CCCCC2)C2CCCCC2)s1.
What is the InChIKey of tert-butyl 4-[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]butanoate?
The InChIKey is TVEOUEKKYIOZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O3S/c1-24(2,3)30-21(28)16-10-15-20-17-25-22(31-20)26-23(29)27(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h17-19H,4-16H2,1-3H3,(H,25,26,29).
What are the key properties of tert-butyl 4-[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]butanoate?
tert-butyl 4-[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]butanoate has a molecular weight of 449.66 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]butanoate is sourced from PubChem (CID 58183155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).