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

C21H35ClN4O3S2 — CID 173026501

IUPACmethyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate;hydrochloride
SMILESCOC(=O)NCCSc1cnc(NC(=O)N(C2CCCCC2)C2CCC(C)CC2)s1.Cl
InChIInChI=1S/C21H34N4O3S2.ClH/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);1H
InChIKeyNHRSQFIZAGCIAQ-UHFFFAOYSA-N
MW491.12 g/mol
LogP5.76
Rot. Bonds7

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

methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate;hydrochloride (PubChem CID 173026501) has the molecular formula C21H35ClN4O3S2 and a molecular weight of 491.12 g/mol. Its IUPAC name is methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate;hydrochloride.

Molecular Properties

Compound Namemethyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate;hydrochloride
PubChem CID173026501
Molecular FormulaC21H35ClN4O3S2
Molecular Weight491.12 g/mol
Exact Mass490.18
IUPAC Namemethyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate;hydrochloride
SMILESCOC(=O)NCCSc1cnc(NC(=O)N(C2CCCCC2)C2CCC(C)CC2)s1.Cl
InChIInChI=1S/C21H34N4O3S2.ClH/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);1H
InChIKeyNHRSQFIZAGCIAQ-UHFFFAOYSA-N
XLogP5.76
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.12
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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;hydrochloride?
The IUPAC name of methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate;hydrochloride (CID 173026501) is methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate;hydrochloride.
What is the SMILES notation for methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate;hydrochloride?
The canonical SMILES for methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate;hydrochloride is COC(=O)NCCSc1cnc(NC(=O)N(C2CCCCC2)C2CCC(C)CC2)s1.Cl.
What is the InChIKey of methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate;hydrochloride?
The InChIKey is NHRSQFIZAGCIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S2.ClH/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);1H.
What are the key properties of methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate;hydrochloride?
methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate;hydrochloride has a molecular weight of 491.12 g/mol, XLogP of 5.76, 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;hydrochloride is sourced from PubChem (CID 173026501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).