2-[2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid

C18H20N4O4S2 — CID 87229822

IUPAC2-[2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCSc1sc(NC(=O)Nc2cnccc2C(=O)C2CCCC2)nc1CC(=O)O
InChIInChI=1S/C18H20N4O4S2/c1-27-16-12(8-14(23)24)21-18(28-16)22-17(26)20-13-9-19-7-6-11(13)15(25)10-4-2-3-5-10/h6-7,9-10H,2-5,8H2,1H3,(H,23,24)(H2,20,21,22,26)
InChIKeyMLUOJRJURRHUII-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.90
Rot. Bonds7

About 2-[2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid

2-[2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 87229822) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-[2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid
PubChem CID87229822
Molecular FormulaC18H20N4O4S2
Molecular Weight420.52 g/mol
Exact Mass420.09
IUPAC Name2-[2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCSc1sc(NC(=O)Nc2cnccc2C(=O)C2CCCC2)nc1CC(=O)O
InChIInChI=1S/C18H20N4O4S2/c1-27-16-12(8-14(23)24)21-18(28-16)22-17(26)20-13-9-19-7-6-11(13)15(25)10-4-2-3-5-10/h6-7,9-10H,2-5,8H2,1H3,(H,23,24)(H2,20,21,22,26)
InChIKeyMLUOJRJURRHUII-UHFFFAOYSA-N
XLogP3.90
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

2-[2-[[2-(Cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87229829
1-[2-(Cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea
CID 87229975
2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-4-yl]acetic acid
CID 87230332
2-[2-[[2-(Cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid
CID 87230513
2-[2-[[2-(Cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87230928
2-[2-[[2-(Cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetic acid
CID 87231179
[2-(3-Cyclopentyl-2-{4-[(pyridine-3-carbonyl)-amino]-phenyl}-propionylamino)-thiazol-4-yl]-acetic acid ethyl ester
CID 10278997
2-[2-[[3-Cyclopentyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 18388778
6-[[2-[[2-(Cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid
CID 59732778
2-[[2-[[2-(Cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid
CID 59732810
Ethyl 2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetate
CID 59732876
2-[3-(Cyclopentanecarbonyl)-4-[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]acetic acid
CID 59733092

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid (CID 87229822) is 2-[2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid is CSc1sc(NC(=O)Nc2cnccc2C(=O)C2CCCC2)nc1CC(=O)O.
What is the InChIKey of 2-[2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is MLUOJRJURRHUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S2/c1-27-16-12(8-14(23)24)21-18(28-16)22-17(26)20-13-9-19-7-6-11(13)15(25)10-4-2-3-5-10/h6-7,9-10H,2-5,8H2,1H3,(H,23,24)(H2,20,21,22,26).
What are the key properties of 2-[2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 420.52 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87229822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).