4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide

C29H27F2N5O2S — CID 10143862

IUPAC4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide
SMILESNc1nc(Nc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C29H27F2N5O2S/c30-22-7-4-8-23(31)24(22)25(37)26-27(32)35-29(39-26)34-20-11-9-19(10-12-20)28(38)33-21-13-15-36(16-14-21)17-18-5-2-1-3-6-18/h1-12,21H,13-17,32H2,(H,33,38)(H,34,35)
InChIKeyFVBKDBZQCDLOIH-UHFFFAOYSA-N
MW547.63 g/mol
LogP5.37
Rot. Bonds8

About 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide

4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide (PubChem CID 10143862) has the molecular formula C29H27F2N5O2S and a molecular weight of 547.63 g/mol. Its IUPAC name is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide
PubChem CID10143862
Molecular FormulaC29H27F2N5O2S
Molecular Weight547.63 g/mol
Exact Mass547.19
IUPAC Name4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide
SMILESNc1nc(Nc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C29H27F2N5O2S/c30-22-7-4-8-23(31)24(22)25(37)26-27(32)35-29(39-26)34-20-11-9-19(10-12-20)28(38)33-21-13-15-36(16-14-21)17-18-5-2-1-3-6-18/h1-12,21H,13-17,32H2,(H,33,38)(H,34,35)
InChIKeyFVBKDBZQCDLOIH-UHFFFAOYSA-N
XLogP5.37
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide (CID 10143862) is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide is Nc1nc(Nc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)sc1C(=O)c1c(F)cccc1F.
What is the InChIKey of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide?
The InChIKey is FVBKDBZQCDLOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O2S/c30-22-7-4-8-23(31)24(22)25(37)26-27(32)35-29(39-26)34-20-11-9-19(10-12-20)28(38)33-21-13-15-36(16-14-21)17-18-5-2-1-3-6-18/h1-12,21H,13-17,32H2,(H,33,38)(H,34,35).
What are the key properties of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide?
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide has a molecular weight of 547.63 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide is sourced from PubChem (CID 10143862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).