5-[2-carboxypropan-2-yl(sulfinato)amino]-2-[[cyclohexyl-(4-propoxycyclohexyl)carbamoyl]amino]-1,3-thiazole

C23H37N4O6S2- — CID 91807995

IUPAC5-[2-carboxypropan-2-yl(sulfinato)amino]-2-[[cyclohexyl-(4-propoxycyclohexyl)carbamoyl]amino]-1,3-thiazole
SMILESCCCOC1CCC(N(C(=O)Nc2ncc(N(S(=O)[O-])C(C)(C)C(=O)O)s2)C2CCCCC2)CC1
InChIInChI=1S/C23H38N4O6S2/c1-4-14-33-18-12-10-17(11-13-18)26(16-8-6-5-7-9-16)22(30)25-21-24-15-19(34-21)27(35(31)32)23(2,3)20(28)29/h15-18H,4-14H2,1-3H3,(H,28,29)(H,31,32)(H,24,25,30)/p-1
InChIKeyNMIWJGZACPUKAP-UHFFFAOYSA-M
MW529.71 g/mol
LogP4.51
Rot. Bonds10

About 5-[2-carboxypropan-2-yl(sulfinato)amino]-2-[[cyclohexyl-(4-propoxycyclohexyl)carbamoyl]amino]-1,3-thiazole

5-[2-carboxypropan-2-yl(sulfinato)amino]-2-[[cyclohexyl-(4-propoxycyclohexyl)carbamoyl]amino]-1,3-thiazole (PubChem CID 91807995) has the molecular formula C23H37N4O6S2- and a molecular weight of 529.71 g/mol. Its IUPAC name is 5-[2-carboxypropan-2-yl(sulfinato)amino]-2-[[cyclohexyl-(4-propoxycyclohexyl)carbamoyl]amino]-1,3-thiazole.

Molecular Properties

Compound Name5-[2-carboxypropan-2-yl(sulfinato)amino]-2-[[cyclohexyl-(4-propoxycyclohexyl)carbamoyl]amino]-1,3-thiazole
PubChem CID91807995
Molecular FormulaC23H37N4O6S2-
Molecular Weight529.71 g/mol
Exact Mass529.22
IUPAC Name5-[2-carboxypropan-2-yl(sulfinato)amino]-2-[[cyclohexyl-(4-propoxycyclohexyl)carbamoyl]amino]-1,3-thiazole
SMILESCCCOC1CCC(N(C(=O)Nc2ncc(N(S(=O)[O-])C(C)(C)C(=O)O)s2)C2CCCCC2)CC1
InChIInChI=1S/C23H38N4O6S2/c1-4-14-33-18-12-10-17(11-13-18)26(16-8-6-5-7-9-16)22(30)25-21-24-15-19(34-21)27(35(31)32)23(2,3)20(28)29/h15-18H,4-14H2,1-3H3,(H,28,29)(H,31,32)(H,24,25,30)/p-1
InChIKeyNMIWJGZACPUKAP-UHFFFAOYSA-M
XLogP4.51
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.71
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[cyclohexyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 87412592
tert-butyl 4-[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]butanoate
CID 58183155
3-(5-bromo-1,3-thiazol-2-yl)-1,1-dicyclohexylurea
CID 11176632
1-cyclopentyl-1-(4-methylcyclohexyl)-3-(5-sulfanyl-1,3-thiazol-2-yl)urea
CID 141119422
3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-propylsulfinylpiperidin-4-yl)urea
CID 143391330
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(cycloheptyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 87185806
1-cyclohexyl-1-(4-propoxycyclohexyl)urea
CID 141312120
ethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 87186052
3-(5-chloro-1,3-thiazol-2-yl)-1-cyclopentyl-1-(thian-4-yl)urea
CID 11772353
2-(dicyclohexylcarbamoylamino)-5-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]-4-methyl-1,3-thiazole
CID 90887782

Frequently Asked Questions

What is the IUPAC name of 5-[2-carboxypropan-2-yl(sulfinato)amino]-2-[[cyclohexyl-(4-propoxycyclohexyl)carbamoyl]amino]-1,3-thiazole?
The IUPAC name of 5-[2-carboxypropan-2-yl(sulfinato)amino]-2-[[cyclohexyl-(4-propoxycyclohexyl)carbamoyl]amino]-1,3-thiazole (CID 91807995) is 5-[2-carboxypropan-2-yl(sulfinato)amino]-2-[[cyclohexyl-(4-propoxycyclohexyl)carbamoyl]amino]-1,3-thiazole.
What is the SMILES notation for 5-[2-carboxypropan-2-yl(sulfinato)amino]-2-[[cyclohexyl-(4-propoxycyclohexyl)carbamoyl]amino]-1,3-thiazole?
The canonical SMILES for 5-[2-carboxypropan-2-yl(sulfinato)amino]-2-[[cyclohexyl-(4-propoxycyclohexyl)carbamoyl]amino]-1,3-thiazole is CCCOC1CCC(N(C(=O)Nc2ncc(N(S(=O)[O-])C(C)(C)C(=O)O)s2)C2CCCCC2)CC1.
What is the InChIKey of 5-[2-carboxypropan-2-yl(sulfinato)amino]-2-[[cyclohexyl-(4-propoxycyclohexyl)carbamoyl]amino]-1,3-thiazole?
The InChIKey is NMIWJGZACPUKAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H38N4O6S2/c1-4-14-33-18-12-10-17(11-13-18)26(16-8-6-5-7-9-16)22(30)25-21-24-15-19(34-21)27(35(31)32)23(2,3)20(28)29/h15-18H,4-14H2,1-3H3,(H,28,29)(H,31,32)(H,24,25,30)/p-1.
What are the key properties of 5-[2-carboxypropan-2-yl(sulfinato)amino]-2-[[cyclohexyl-(4-propoxycyclohexyl)carbamoyl]amino]-1,3-thiazole?
5-[2-carboxypropan-2-yl(sulfinato)amino]-2-[[cyclohexyl-(4-propoxycyclohexyl)carbamoyl]amino]-1,3-thiazole has a molecular weight of 529.71 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-carboxypropan-2-yl(sulfinato)amino]-2-[[cyclohexyl-(4-propoxycyclohexyl)carbamoyl]amino]-1,3-thiazole is sourced from PubChem (CID 91807995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).