3-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid

C19H24N4O3S2 — CID 87230619

IUPAC3-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
SMILESCc1ccc(NC(=O)Nc2ncc(SCCC(=O)O)s2)c(N2CCCCC2)c1
InChIInChI=1S/C19H24N4O3S2/c1-13-5-6-14(15(11-13)23-8-3-2-4-9-23)21-18(26)22-19-20-12-17(28-19)27-10-7-16(24)25/h5-6,11-12H,2-4,7-10H2,1H3,(H,24,25)(H2,20,21,22,26)
InChIKeyYREIKGAVCYXEPP-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.65
Rot. Bonds7

About 3-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid

3-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid (PubChem CID 87230619) has the molecular formula C19H24N4O3S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 3-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
PubChem CID87230619
Molecular FormulaC19H24N4O3S2
Molecular Weight420.56 g/mol
Exact Mass420.13
IUPAC Name3-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
SMILESCc1ccc(NC(=O)Nc2ncc(SCCC(=O)O)s2)c(N2CCCCC2)c1
InChIInChI=1S/C19H24N4O3S2/c1-13-5-6-14(15(11-13)23-8-3-2-4-9-23)21-18(26)22-19-20-12-17(28-19)27-10-7-16(24)25/h5-6,11-12H,2-4,7-10H2,1H3,(H,24,25)(H2,20,21,22,26)
InChIKeyYREIKGAVCYXEPP-UHFFFAOYSA-N
XLogP4.65
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid with MolForge

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Related Compounds

1-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea
CID 87230389
1-[5-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea
CID 87231048
methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 59733051
4-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid
CID 87231472
1-(4-methyl-2-piperidin-1-ylphenyl)-3-(1,3-thiazol-2-yl)urea
CID 59732966
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea
CID 91003474
1-[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea;2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 87417414
3-[[2-[[cyclohexyl-[1-(methylcarbamoyl)piperidin-4-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
CID 143391362
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid
CID 59732810
methyl (2S)-2-acetamido-3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 59732921
CID 140674148
CID 140674148
1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-3-(2,5-dimethylphenyl)urea
CID 22509940

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid (CID 87230619) is 3-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid is Cc1ccc(NC(=O)Nc2ncc(SCCC(=O)O)s2)c(N2CCCCC2)c1.
What is the InChIKey of 3-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?
The InChIKey is YREIKGAVCYXEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S2/c1-13-5-6-14(15(11-13)23-8-3-2-4-9-23)21-18(26)22-19-20-12-17(28-19)27-10-7-16(24)25/h5-6,11-12H,2-4,7-10H2,1H3,(H,24,25)(H2,20,21,22,26).
What are the key properties of 3-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?
3-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid has a molecular weight of 420.56 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 87230619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).