3-[[2-[[cyclopentylmethyl(1H-indazol-5-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid

C22H27N5O3S2 — CID 25013051

IUPAC3-[[2-[[cyclopentylmethyl(1H-indazol-5-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc3[nH]ncc3c2)s1)C(=O)O
InChIInChI=1S/C22H27N5O3S2/c1-22(2,19(28)29)13-31-18-11-23-20(32-18)25-21(30)27(12-14-5-3-4-6-14)16-7-8-17-15(9-16)10-24-26-17/h7-11,14H,3-6,12-13H2,1-2H3,(H,24,26)(H,28,29)(H,23,25,30)
InChIKeyCRHVDNGPOGUSRA-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.45
Rot. Bonds8

About 3-[[2-[[cyclopentylmethyl(1H-indazol-5-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid

3-[[2-[[cyclopentylmethyl(1H-indazol-5-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid (PubChem CID 25013051) has the molecular formula C22H27N5O3S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 3-[[2-[[cyclopentylmethyl(1H-indazol-5-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[[cyclopentylmethyl(1H-indazol-5-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
PubChem CID25013051
Molecular FormulaC22H27N5O3S2
Molecular Weight473.62 g/mol
Exact Mass473.16
IUPAC Name3-[[2-[[cyclopentylmethyl(1H-indazol-5-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc3[nH]ncc3c2)s1)C(=O)O
InChIInChI=1S/C22H27N5O3S2/c1-22(2,19(28)29)13-31-18-11-23-20(32-18)25-21(30)27(12-14-5-3-4-6-14)16-7-8-17-15(9-16)10-24-26-17/h7-11,14H,3-6,12-13H2,1-2H3,(H,24,26)(H,28,29)(H,23,25,30)
InChIKeyCRHVDNGPOGUSRA-UHFFFAOYSA-N
XLogP5.45
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[cyclopentylmethyl(1H-indazol-5-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-[[cyclopentylmethyl(1H-indazol-5-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid (CID 25013051) is 3-[[2-[[cyclopentylmethyl(1H-indazol-5-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-[[cyclopentylmethyl(1H-indazol-5-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-[[cyclopentylmethyl(1H-indazol-5-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid is CC(C)(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc3[nH]ncc3c2)s1)C(=O)O.
What is the InChIKey of 3-[[2-[[cyclopentylmethyl(1H-indazol-5-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
The InChIKey is CRHVDNGPOGUSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S2/c1-22(2,19(28)29)13-31-18-11-23-20(32-18)25-21(30)27(12-14-5-3-4-6-14)16-7-8-17-15(9-16)10-24-26-17/h7-11,14H,3-6,12-13H2,1-2H3,(H,24,26)(H,28,29)(H,23,25,30).
What are the key properties of 3-[[2-[[cyclopentylmethyl(1H-indazol-5-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
3-[[2-[[cyclopentylmethyl(1H-indazol-5-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid has a molecular weight of 473.62 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[cyclopentylmethyl(1H-indazol-5-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 25013051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).