2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-N-cyclopropylbutanamide

C22H21ClFN3OS — CID 83281524

IUPAC2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-N-cyclopropylbutanamide
SMILESCCC(C(=O)NC1CC1)N(c1ccc(Cl)cc1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C22H21ClFN3OS/c1-2-20(21(28)25-17-9-10-17)27(18-11-5-15(23)6-12-18)22-26-19(13-29-22)14-3-7-16(24)8-4-14/h3-8,11-13,17,20H,2,9-10H2,1H3,(H,25,28)
InChIKeyHKSAXGSZSZVAIF-UHFFFAOYSA-N
MW429.95 g/mol
LogP5.80
Rot. Bonds7

About 2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-N-cyclopropylbutanamide

2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-N-cyclopropylbutanamide (PubChem CID 83281524) has the molecular formula C22H21ClFN3OS and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-N-cyclopropylbutanamide.

Molecular Properties

Compound Name2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-N-cyclopropylbutanamide
PubChem CID83281524
Molecular FormulaC22H21ClFN3OS
Molecular Weight429.95 g/mol
Exact Mass429.11
IUPAC Name2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-N-cyclopropylbutanamide
SMILESCCC(C(=O)NC1CC1)N(c1ccc(Cl)cc1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C22H21ClFN3OS/c1-2-20(21(28)25-17-9-10-17)27(18-11-5-15(23)6-12-18)22-26-19(13-29-22)14-3-7-16(24)8-4-14/h3-8,11-13,17,20H,2,9-10H2,1H3,(H,25,28)
InChIKeyHKSAXGSZSZVAIF-UHFFFAOYSA-N
XLogP5.80
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.95
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-N-cyclopropylbutanamide?
The IUPAC name of 2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-N-cyclopropylbutanamide (CID 83281524) is 2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-N-cyclopropylbutanamide.
What is the SMILES notation for 2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-N-cyclopropylbutanamide?
The canonical SMILES for 2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-N-cyclopropylbutanamide is CCC(C(=O)NC1CC1)N(c1ccc(Cl)cc1)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-N-cyclopropylbutanamide?
The InChIKey is HKSAXGSZSZVAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3OS/c1-2-20(21(28)25-17-9-10-17)27(18-11-5-15(23)6-12-18)22-26-19(13-29-22)14-3-7-16(24)8-4-14/h3-8,11-13,17,20H,2,9-10H2,1H3,(H,25,28).
What are the key properties of 2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-N-cyclopropylbutanamide?
2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-N-cyclopropylbutanamide has a molecular weight of 429.95 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-N-cyclopropylbutanamide is sourced from PubChem (CID 83281524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).