methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate

C21H34N4O3S2 — CID 87185916

IUPACmethyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate
SMILESCOC(=O)NCCSc1cnc(NC(=O)N(C2CCCCC2)C2CCC(C)CC2)s1
InChIInChI=1S/C21H34N4O3S2/c1-15-8-10-17(11-9-15)25(16-6-4-3-5-7-16)20(26)24-19-23-14-18(30-19)29-13-12-22-21(27)28-2/h14-17H,3-13H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyTYCMNYURYZFNSJ-UHFFFAOYSA-N
MW454.66 g/mol
LogP5.34
Rot. Bonds7

About methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate

methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate (PubChem CID 87185916) has the molecular formula C21H34N4O3S2 and a molecular weight of 454.66 g/mol. Its IUPAC name is methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate
PubChem CID87185916
Molecular FormulaC21H34N4O3S2
Molecular Weight454.66 g/mol
Exact Mass454.21
IUPAC Namemethyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate
SMILESCOC(=O)NCCSc1cnc(NC(=O)N(C2CCCCC2)C2CCC(C)CC2)s1
InChIInChI=1S/C21H34N4O3S2/c1-15-8-10-17(11-9-15)25(16-6-4-3-5-7-16)20(26)24-19-23-14-18(30-19)29-13-12-22-21(27)28-2/h14-17H,3-13H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyTYCMNYURYZFNSJ-UHFFFAOYSA-N
XLogP5.34
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate with MolForge

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Related Compounds

methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate;hydrochloride
CID 173026501
ethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 87186052
1,1-dicyclohexyl-3-(5-pentylsulfanyl-1,3-thiazol-2-yl)urea
CID 87192872
ethyl 3-[[2-[[cyclobutyl(cycloheptyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 87185806
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
3-[[2-[[cyclohexyl-[1-(methylcarbamoyl)piperidin-4-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
CID 143391362
1-(1-acetylpiperidin-4-yl)-3-[5-(3,4-dihydro-2H-pyrrol-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(4-methylcyclohexyl)urea
CID 58183147
3-[5-(3,3-dihydroxypropylsulfanyl)-1,3-thiazol-2-yl]-1-(3-methylbutyl)-1-(4-methylcyclohexyl)urea
CID 149268887
3-(5-bromo-1,3-thiazol-2-yl)-1,1-dicyclohexylurea
CID 11176632
4-[cyclohexyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 87412592
2-[[2-[[(4-methylcyclohexyl)-(2-phenylsulfanylethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 24988207

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate (CID 87185916) is methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate is COC(=O)NCCSc1cnc(NC(=O)N(C2CCCCC2)C2CCC(C)CC2)s1.
What is the InChIKey of methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate?
The InChIKey is TYCMNYURYZFNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S2/c1-15-8-10-17(11-9-15)25(16-6-4-3-5-7-16)20(26)24-19-23-14-18(30-19)29-13-12-22-21(27)28-2/h14-17H,3-13H2,1-2H3,(H,22,27)(H,23,24,26).
What are the key properties of methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate?
methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate has a molecular weight of 454.66 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate is sourced from PubChem (CID 87185916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).