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

C22H29N3O3S2 — CID 143719893

IUPAC2-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1cnc(NC(=O)N(CCCCc2ccccc2)C2CCCCC2)s1
InChIInChI=1S/C22H29N3O3S2/c26-19(27)16-29-20-15-23-21(30-20)24-22(28)25(18-12-5-2-6-13-18)14-8-7-11-17-9-3-1-4-10-17/h1,3-4,9-10,15,18H,2,5-8,11-14,16H2,(H,26,27)(H,23,24,28)
InChIKeyIUMVSIUMACPMOO-UHFFFAOYSA-N
MW447.63 g/mol
LogP5.51
Rot. Bonds10

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

2-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 143719893) has the molecular formula C22H29N3O3S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is 2-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
PubChem CID143719893
Molecular FormulaC22H29N3O3S2
Molecular Weight447.63 g/mol
Exact Mass447.17
IUPAC Name2-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1cnc(NC(=O)N(CCCCc2ccccc2)C2CCCCC2)s1
InChIInChI=1S/C22H29N3O3S2/c26-19(27)16-29-20-15-23-21(30-20)24-22(28)25(18-12-5-2-6-13-18)14-8-7-11-17-9-3-1-4-10-17/h1,3-4,9-10,15,18H,2,5-8,11-14,16H2,(H,26,27)(H,23,24,28)
InChIKeyIUMVSIUMACPMOO-UHFFFAOYSA-N
XLogP5.51
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 57481414
2-[[2-[[2-(2-chlorophenyl)ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 88965396
1-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid
CID 143719919
2-[[2-[[cyclohexyl-[3-(4-methoxyphenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 87420219
2-[[2-[[cyclohexyl-[3-(3,4-difluorophenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 88892682
3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
CID 88965488
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
3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 88965496
2-[[2-[[(4-methylcyclohexyl)-(2-methyl-2-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 24986392
2-methyl-2-[[2-[[(4-methylcyclohexyl)-[4-(4-methylphenyl)butyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
CID 57481412
2-[[2-[[cyclohexyl-[(2R)-1-[ethyl(thiophene-2-carbonyl)amino]propan-2-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 88908275

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 143719893) is 2-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is O=C(O)CSc1cnc(NC(=O)N(CCCCc2ccccc2)C2CCCCC2)s1.
What is the InChIKey of 2-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is IUMVSIUMACPMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S2/c26-19(27)16-29-20-15-23-21(30-20)24-22(28)25(18-12-5-2-6-13-18)14-8-7-11-17-9-3-1-4-10-17/h1,3-4,9-10,15,18H,2,5-8,11-14,16H2,(H,26,27)(H,23,24,28).
What are the key properties of 2-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
2-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 447.63 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 143719893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).