N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide

C23H14ClF2N3O3S — CID 90394567

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C23H14ClF2N3O3S/c1-12-20(33-22(28-12)13-5-3-2-4-6-13)21(30)29-19-8-7-14(11-27-19)15-9-17-18(10-16(15)24)32-23(25,26)31-17/h2-11H,1H3,(H,27,29,30)
InChIKeyPDXHUDBUCNEDRV-UHFFFAOYSA-N
MW485.90 g/mol
LogP6.41
Rot. Bonds4

About N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 90394567) has the molecular formula C23H14ClF2N3O3S and a molecular weight of 485.90 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
PubChem CID90394567
Molecular FormulaC23H14ClF2N3O3S
Molecular Weight485.90 g/mol
Exact Mass485.04
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C23H14ClF2N3O3S/c1-12-20(33-22(28-12)13-5-3-2-4-6-13)21(30)29-19-8-7-14(11-27-19)15-9-17-18(10-16(15)24)32-23(25,26)31-17/h2-11H,1H3,(H,27,29,30)
InChIKeyPDXHUDBUCNEDRV-UHFFFAOYSA-N
XLogP6.41
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.90
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (CID 90394567) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is PDXHUDBUCNEDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF2N3O3S/c1-12-20(33-22(28-12)13-5-3-2-4-6-13)21(30)29-19-8-7-14(11-27-19)15-9-17-18(10-16(15)24)32-23(25,26)31-17/h2-11H,1H3,(H,27,29,30).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 485.90 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90394567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).