2-[[2-[[cyclohexyl-[3-(4-methoxyphenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

C22H29N3O5S2 — CID 87420219

IUPAC2-[[2-[[cyclohexyl-[3-(4-methoxyphenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESCOc1ccc(OCCCN(C(=O)Nc2ncc(SCC(=O)O)s2)C2CCCCC2)cc1
InChIInChI=1S/C22H29N3O5S2/c1-29-17-8-10-18(11-9-17)30-13-5-12-25(16-6-3-2-4-7-16)22(28)24-21-23-14-20(32-21)31-15-19(26)27/h8-11,14,16H,2-7,12-13,15H2,1H3,(H,26,27)(H,23,24,28)
InChIKeyAYUDPNWIAPUTOQ-UHFFFAOYSA-N
MW479.62 g/mol
LogP4.96
Rot. Bonds11

About 2-[[2-[[cyclohexyl-[3-(4-methoxyphenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

2-[[2-[[cyclohexyl-[3-(4-methoxyphenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 87420219) has the molecular formula C22H29N3O5S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 2-[[2-[[cyclohexyl-[3-(4-methoxyphenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[[cyclohexyl-[3-(4-methoxyphenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
PubChem CID87420219
Molecular FormulaC22H29N3O5S2
Molecular Weight479.62 g/mol
Exact Mass479.15
IUPAC Name2-[[2-[[cyclohexyl-[3-(4-methoxyphenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESCOc1ccc(OCCCN(C(=O)Nc2ncc(SCC(=O)O)s2)C2CCCCC2)cc1
InChIInChI=1S/C22H29N3O5S2/c1-29-17-8-10-18(11-9-17)30-13-5-12-25(16-6-3-2-4-7-16)22(28)24-21-23-14-20(32-21)31-15-19(26)27/h8-11,14,16H,2-7,12-13,15H2,1H3,(H,26,27)(H,23,24,28)
InChIKeyAYUDPNWIAPUTOQ-UHFFFAOYSA-N
XLogP4.96
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[2-[[cyclohexyl-[3-(3,4-difluorophenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 88892682
2-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 143719893
2-[[2-[[2-(2-chlorophenyl)ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 88965396
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
2-[[2-[[(4-methylcyclohexyl)-(2-phenylsulfanylethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 24988207
2-[[2-[[cyclohexyl(3-methylbutyl)carbamoyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 143391421
2-[[2-[[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 143719917
3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
CID 88965488
3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 88965496
2-[[2-[[2-(4-methoxyphenyl)ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 24987105
2-[[2-[[(4-methylcyclohexyl)-(2-methyl-2-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 24986392
2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylsulfonylphenyl)but-3-ynyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 24987106

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[cyclohexyl-[3-(4-methoxyphenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[[cyclohexyl-[3-(4-methoxyphenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 87420219) is 2-[[2-[[cyclohexyl-[3-(4-methoxyphenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[[cyclohexyl-[3-(4-methoxyphenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[[cyclohexyl-[3-(4-methoxyphenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is COc1ccc(OCCCN(C(=O)Nc2ncc(SCC(=O)O)s2)C2CCCCC2)cc1.
What is the InChIKey of 2-[[2-[[cyclohexyl-[3-(4-methoxyphenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is AYUDPNWIAPUTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S2/c1-29-17-8-10-18(11-9-17)30-13-5-12-25(16-6-3-2-4-7-16)22(28)24-21-23-14-20(32-21)31-15-19(26)27/h8-11,14,16H,2-7,12-13,15H2,1H3,(H,26,27)(H,23,24,28).
What are the key properties of 2-[[2-[[cyclohexyl-[3-(4-methoxyphenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
2-[[2-[[cyclohexyl-[3-(4-methoxyphenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 479.62 g/mol, XLogP of 4.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[cyclohexyl-[3-(4-methoxyphenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 87420219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).