2-[acetyl(pyrrolidin-2-yl)amino]-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide

C25H26F2N4O3S — CID 87370474

IUPAC2-[acetyl(pyrrolidin-2-yl)amino]-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCC(=O)N(C1CCCN1)C(C)(C)C(=O)Nc1nc(-c2ccc(F)cc2)c(Oc2ccc(F)cc2)s1
InChIInChI=1S/C25H26F2N4O3S/c1-15(32)31(20-5-4-14-28-20)25(2,3)23(33)30-24-29-21(16-6-8-17(26)9-7-16)22(35-24)34-19-12-10-18(27)11-13-19/h6-13,20,28H,4-5,14H2,1-3H3,(H,29,30,33)
InChIKeyOOXGCAKHITVUFE-UHFFFAOYSA-N
MW500.57 g/mol
LogP5.16
Rot. Bonds7

About 2-[acetyl(pyrrolidin-2-yl)amino]-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide

2-[acetyl(pyrrolidin-2-yl)amino]-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide (PubChem CID 87370474) has the molecular formula C25H26F2N4O3S and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-[acetyl(pyrrolidin-2-yl)amino]-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[acetyl(pyrrolidin-2-yl)amino]-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide
PubChem CID87370474
Molecular FormulaC25H26F2N4O3S
Molecular Weight500.57 g/mol
Exact Mass500.17
IUPAC Name2-[acetyl(pyrrolidin-2-yl)amino]-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCC(=O)N(C1CCCN1)C(C)(C)C(=O)Nc1nc(-c2ccc(F)cc2)c(Oc2ccc(F)cc2)s1
InChIInChI=1S/C25H26F2N4O3S/c1-15(32)31(20-5-4-14-28-20)25(2,3)23(33)30-24-29-21(16-6-8-17(26)9-7-16)22(35-24)34-19-12-10-18(27)11-13-19/h6-13,20,28H,4-5,14H2,1-3H3,(H,29,30,33)
InChIKeyOOXGCAKHITVUFE-UHFFFAOYSA-N
XLogP5.16
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(pyrrolidin-2-yl)amino]-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide?
The IUPAC name of 2-[acetyl(pyrrolidin-2-yl)amino]-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide (CID 87370474) is 2-[acetyl(pyrrolidin-2-yl)amino]-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[acetyl(pyrrolidin-2-yl)amino]-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-[acetyl(pyrrolidin-2-yl)amino]-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide is CC(=O)N(C1CCCN1)C(C)(C)C(=O)Nc1nc(-c2ccc(F)cc2)c(Oc2ccc(F)cc2)s1.
What is the InChIKey of 2-[acetyl(pyrrolidin-2-yl)amino]-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide?
The InChIKey is OOXGCAKHITVUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O3S/c1-15(32)31(20-5-4-14-28-20)25(2,3)23(33)30-24-29-21(16-6-8-17(26)9-7-16)22(35-24)34-19-12-10-18(27)11-13-19/h6-13,20,28H,4-5,14H2,1-3H3,(H,29,30,33).
What are the key properties of 2-[acetyl(pyrrolidin-2-yl)amino]-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide?
2-[acetyl(pyrrolidin-2-yl)amino]-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide has a molecular weight of 500.57 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(pyrrolidin-2-yl)amino]-N-[5-(4-fluorophenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 87370474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).