2-[2-[[4-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

C20H20N4O3S — CID 146469352

IUPAC2-[2-[[4-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
SMILESCc1[nH]ncc1-c1csc(CNC(=O)C2(CC(=O)O)Cc3ccccc3C2)n1
InChIInChI=1S/C20H20N4O3S/c1-12-15(9-22-24-12)16-11-28-17(23-16)10-21-19(27)20(8-18(25)26)6-13-4-2-3-5-14(13)7-20/h2-5,9,11H,6-8,10H2,1H3,(H,21,27)(H,22,24)(H,25,26)
InChIKeyVHXZHCJQIBVOPV-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.72
Rot. Bonds6

About 2-[2-[[4-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

2-[2-[[4-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (PubChem CID 146469352) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[2-[[4-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
PubChem CID146469352
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name2-[2-[[4-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
SMILESCc1[nH]ncc1-c1csc(CNC(=O)C2(CC(=O)O)Cc3ccccc3C2)n1
InChIInChI=1S/C20H20N4O3S/c1-12-15(9-22-24-12)16-11-28-17(23-16)10-21-19(27)20(8-18(25)26)6-13-4-2-3-5-14(13)7-20/h2-5,9,11H,6-8,10H2,1H3,(H,21,27)(H,22,24)(H,25,26)
InChIKeyVHXZHCJQIBVOPV-UHFFFAOYSA-N
XLogP2.72
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 146452073
2-[2-[[4-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 146452471
2-[2-[[4-[4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 146452091
2-[2-[[4-[4-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]azocan-4-yl]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 146534476
2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 175001047
2-[2-[(1-methylimidazol-4-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135338773
2-[2-[(5-methyl-1-benzofuran-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135337241
2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate
CID 166768092
tert-butyl 2-[2-[[4-[1-[3-(4-acetylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
CID 146452258
2-[2-[[4-[2-methoxy-4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
CID 146452414
2-[2-[[5-(3-aminoprop-1-enyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135338891
2-[5,6-difluoro-2-[[4-[2-methoxy-4-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 146452133

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The IUPAC name of 2-[2-[[4-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (CID 146469352) is 2-[2-[[4-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is Cc1[nH]ncc1-c1csc(CNC(=O)C2(CC(=O)O)Cc3ccccc3C2)n1.
What is the InChIKey of 2-[2-[[4-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The InChIKey is VHXZHCJQIBVOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-12-15(9-22-24-12)16-11-28-17(23-16)10-21-19(27)20(8-18(25)26)6-13-4-2-3-5-14(13)7-20/h2-5,9,11H,6-8,10H2,1H3,(H,21,27)(H,22,24)(H,25,26).
What are the key properties of 2-[2-[[4-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
2-[2-[[4-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid has a molecular weight of 396.47 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 146469352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).