2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid

C20H20FN7O6S2 — CID 87229824

IUPAC2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid
SMILESCn1nnnc1S(=O)(=O)c1sc(NC(=O)Nc2ccc(F)cc2C(=O)C2CCCC2)nc1CC(=O)O
InChIInChI=1S/C20H20FN7O6S2/c1-28-20(25-26-27-28)36(33,34)17-14(9-15(29)30)23-19(35-17)24-18(32)22-13-7-6-11(21)8-12(13)16(31)10-4-2-3-5-10/h6-8,10H,2-5,9H2,1H3,(H,29,30)(H2,22,23,24,32)
InChIKeyPDYWNZNYZRBLQU-UHFFFAOYSA-N
MW537.56 g/mol
LogP2.28
Rot. Bonds8

About 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid

2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 87229824) has the molecular formula C20H20FN7O6S2 and a molecular weight of 537.56 g/mol. Its IUPAC name is 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid
PubChem CID87229824
Molecular FormulaC20H20FN7O6S2
Molecular Weight537.56 g/mol
Exact Mass537.09
IUPAC Name2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid
SMILESCn1nnnc1S(=O)(=O)c1sc(NC(=O)Nc2ccc(F)cc2C(=O)C2CCCC2)nc1CC(=O)O
InChIInChI=1S/C20H20FN7O6S2/c1-28-20(25-26-27-28)36(33,34)17-14(9-15(29)30)23-19(35-17)24-18(32)22-13-7-6-11(21)8-12(13)16(31)10-4-2-3-5-10/h6-8,10H,2-5,9H2,1H3,(H,29,30)(H2,22,23,24,32)
InChIKeyPDYWNZNYZRBLQU-UHFFFAOYSA-N
XLogP2.28
TPSA186.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.56
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid (CID 87229824) is 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid is Cn1nnnc1S(=O)(=O)c1sc(NC(=O)Nc2ccc(F)cc2C(=O)C2CCCC2)nc1CC(=O)O.
What is the InChIKey of 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is PDYWNZNYZRBLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O6S2/c1-28-20(25-26-27-28)36(33,34)17-14(9-15(29)30)23-19(35-17)24-18(32)22-13-7-6-11(21)8-12(13)16(31)10-4-2-3-5-10/h6-8,10H,2-5,9H2,1H3,(H,29,30)(H2,22,23,24,32).
What are the key properties of 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 537.56 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87229824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).