2-[4-(4-fluoroanilino)piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide

C25H22FN5O2S2 — CID 118618338

IUPAC2-[4-(4-fluoroanilino)piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide
SMILESCc1nc2cc(NC(=O)c3cc4sc(N5CCC(Nc6ccc(F)cc6)CC5)nc4s3)ccc2o1
InChIInChI=1S/C25H22FN5O2S2/c1-14-27-19-12-18(6-7-20(19)33-14)29-23(32)21-13-22-24(34-21)30-25(35-22)31-10-8-17(9-11-31)28-16-4-2-15(26)3-5-16/h2-7,12-13,17,28H,8-11H2,1H3,(H,29,32)
InChIKeyHKFIFRQUTFKZKD-UHFFFAOYSA-N
MW507.62 g/mol
LogP6.28
Rot. Bonds5

About 2-[4-(4-fluoroanilino)piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide

2-[4-(4-fluoroanilino)piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide (PubChem CID 118618338) has the molecular formula C25H22FN5O2S2 and a molecular weight of 507.62 g/mol. Its IUPAC name is 2-[4-(4-fluoroanilino)piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-fluoroanilino)piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide
PubChem CID118618338
Molecular FormulaC25H22FN5O2S2
Molecular Weight507.62 g/mol
Exact Mass507.12
IUPAC Name2-[4-(4-fluoroanilino)piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide
SMILESCc1nc2cc(NC(=O)c3cc4sc(N5CCC(Nc6ccc(F)cc6)CC5)nc4s3)ccc2o1
InChIInChI=1S/C25H22FN5O2S2/c1-14-27-19-12-18(6-7-20(19)33-14)29-23(32)21-13-22-24(34-21)30-25(35-22)31-10-8-17(9-11-31)28-16-4-2-15(26)3-5-16/h2-7,12-13,17,28H,8-11H2,1H3,(H,29,32)
InChIKeyHKFIFRQUTFKZKD-UHFFFAOYSA-N
XLogP6.28
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-(4-fluoroanilino)piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoroanilino)piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide?
The IUPAC name of 2-[4-(4-fluoroanilino)piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide (CID 118618338) is 2-[4-(4-fluoroanilino)piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide.
What is the SMILES notation for 2-[4-(4-fluoroanilino)piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide?
The canonical SMILES for 2-[4-(4-fluoroanilino)piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide is Cc1nc2cc(NC(=O)c3cc4sc(N5CCC(Nc6ccc(F)cc6)CC5)nc4s3)ccc2o1.
What is the InChIKey of 2-[4-(4-fluoroanilino)piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide?
The InChIKey is HKFIFRQUTFKZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2S2/c1-14-27-19-12-18(6-7-20(19)33-14)29-23(32)21-13-22-24(34-21)30-25(35-22)31-10-8-17(9-11-31)28-16-4-2-15(26)3-5-16/h2-7,12-13,17,28H,8-11H2,1H3,(H,29,32).
What are the key properties of 2-[4-(4-fluoroanilino)piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide?
2-[4-(4-fluoroanilino)piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide has a molecular weight of 507.62 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoroanilino)piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 118618338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).