2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

C22H29N3O4S2 — CID 57481414

IUPAC2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESCOC1CCC(N(CCCc2ccccc2)C(=O)Nc2ncc(SCC(=O)O)s2)CC1
InChIInChI=1S/C22H29N3O4S2/c1-29-18-11-9-17(10-12-18)25(13-5-8-16-6-3-2-4-7-16)22(28)24-21-23-14-20(31-21)30-15-19(26)27/h2-4,6-7,14,17-18H,5,8-13,15H2,1H3,(H,26,27)(H,23,24,28)
InChIKeyJXBWMESAKLIOPJ-UHFFFAOYSA-N
MW463.63 g/mol
LogP4.74
Rot. Bonds10

About 2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 57481414) has the molecular formula C22H29N3O4S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
PubChem CID57481414
Molecular FormulaC22H29N3O4S2
Molecular Weight463.63 g/mol
Exact Mass463.16
IUPAC Name2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESCOC1CCC(N(CCCc2ccccc2)C(=O)Nc2ncc(SCC(=O)O)s2)CC1
InChIInChI=1S/C22H29N3O4S2/c1-29-18-11-9-17(10-12-18)25(13-5-8-16-6-3-2-4-7-16)22(28)24-21-23-14-20(31-21)30-15-19(26)27/h2-4,6-7,14,17-18H,5,8-13,15H2,1H3,(H,26,27)(H,23,24,28)
InChIKeyJXBWMESAKLIOPJ-UHFFFAOYSA-N
XLogP4.74
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 143719893
2-[[2-[[(4-methylcyclohexyl)-(2-phenylsulfanylethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 24988207
2-[[2-[[cyclohexyl-[3-(4-methoxyphenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 87420219
2-[[2-[[2-(2-chlorophenyl)ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 88965396
2-[[2-[[(4-methylcyclohexyl)-(2-methyl-2-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 24986392
2-[[2-[[cyclohexyl-[3-(3,4-difluorophenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 88892682
1-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid
CID 143719919
2-methyl-2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylphenyl)butyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
CID 57481412
3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
CID 88965488
2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylsulfonylphenyl)but-3-ynyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 24987106
2-[[2-[[(E)-1-[(4-methylcyclohexyl)-[3-[4-(trifluoromethoxy)phenoxy]propyl]amino]prop-1-enyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 163479849
3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 88965496

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 57481414) is 2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is COC1CCC(N(CCCc2ccccc2)C(=O)Nc2ncc(SCC(=O)O)s2)CC1.
What is the InChIKey of 2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is JXBWMESAKLIOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S2/c1-29-18-11-9-17(10-12-18)25(13-5-8-16-6-3-2-4-7-16)22(28)24-21-23-14-20(31-21)30-15-19(26)27/h2-4,6-7,14,17-18H,5,8-13,15H2,1H3,(H,26,27)(H,23,24,28).
What are the key properties of 2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 463.63 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 57481414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).