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

C21H27N3O3S3 — CID 24988207

IUPAC2-[[2-[[(4-methylcyclohexyl)-(2-phenylsulfanylethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESCC1CCC(N(CCSc2ccccc2)C(=O)Nc2ncc(SCC(=O)O)s2)CC1
InChIInChI=1S/C21H27N3O3S3/c1-15-7-9-16(10-8-15)24(11-12-28-17-5-3-2-4-6-17)21(27)23-20-22-13-19(30-20)29-14-18(25)26/h2-6,13,15-16H,7-12,14H2,1H3,(H,25,26)(H,22,23,27)
InChIKeyUTPNGKNEIOLBNX-UHFFFAOYSA-N
MW465.67 g/mol
LogP5.52
Rot. Bonds9

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

2-[[2-[[(4-methylcyclohexyl)-(2-phenylsulfanylethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 24988207) has the molecular formula C21H27N3O3S3 and a molecular weight of 465.67 g/mol. Its IUPAC name is 2-[[2-[[(4-methylcyclohexyl)-(2-phenylsulfanylethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(4-methylcyclohexyl)-(2-phenylsulfanylethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
PubChem CID24988207
Molecular FormulaC21H27N3O3S3
Molecular Weight465.67 g/mol
Exact Mass465.12
IUPAC Name2-[[2-[[(4-methylcyclohexyl)-(2-phenylsulfanylethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESCC1CCC(N(CCSc2ccccc2)C(=O)Nc2ncc(SCC(=O)O)s2)CC1
InChIInChI=1S/C21H27N3O3S3/c1-15-7-9-16(10-8-15)24(11-12-28-17-5-3-2-4-6-17)21(27)23-20-22-13-19(30-20)29-14-18(25)26/h2-6,13,15-16H,7-12,14H2,1H3,(H,25,26)(H,22,23,27)
InChIKeyUTPNGKNEIOLBNX-UHFFFAOYSA-N
XLogP5.52
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.67
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 57481414
2-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 143719893
3-[5-(3,3-dihydroxypropylsulfanyl)-1,3-thiazol-2-yl]-1-(3-methylbutyl)-1-(4-methylcyclohexyl)urea
CID 149268887
2-[[2-[[2-(2-chlorophenyl)ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 88965396
2-[[2-[[cyclohexyl-[3-(4-methoxyphenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 87420219
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-[[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-methyl-2-[[2-[[(4-methylcyclohexyl)-[3-[2-(trifluoromethoxy)phenyl]sulfanylpropyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
CID 24990446
2-[[2-[[cyclohexyl(3-methylbutyl)carbamoyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 143391421

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(4-methylcyclohexyl)-(2-phenylsulfanylethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[[(4-methylcyclohexyl)-(2-phenylsulfanylethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 24988207) is 2-[[2-[[(4-methylcyclohexyl)-(2-phenylsulfanylethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[[(4-methylcyclohexyl)-(2-phenylsulfanylethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[[(4-methylcyclohexyl)-(2-phenylsulfanylethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is CC1CCC(N(CCSc2ccccc2)C(=O)Nc2ncc(SCC(=O)O)s2)CC1.
What is the InChIKey of 2-[[2-[[(4-methylcyclohexyl)-(2-phenylsulfanylethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is UTPNGKNEIOLBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S3/c1-15-7-9-16(10-8-15)24(11-12-28-17-5-3-2-4-6-17)21(27)23-20-22-13-19(30-20)29-14-18(25)26/h2-6,13,15-16H,7-12,14H2,1H3,(H,25,26)(H,22,23,27).
What are the key properties of 2-[[2-[[(4-methylcyclohexyl)-(2-phenylsulfanylethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
2-[[2-[[(4-methylcyclohexyl)-(2-phenylsulfanylethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 465.67 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(4-methylcyclohexyl)-(2-phenylsulfanylethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 24988207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).