N-[(2,4-difluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide

C22H22F2N4O2S — CID 53161042

IUPACN-[(2,4-difluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(N2CCN(c3nc(C(=O)NCc4ccc(F)cc4F)cs3)CC2)cc1
InChIInChI=1S/C22H22F2N4O2S/c1-30-18-6-4-17(5-7-18)27-8-10-28(11-9-27)22-26-20(14-31-22)21(29)25-13-15-2-3-16(23)12-19(15)24/h2-7,12,14H,8-11,13H2,1H3,(H,25,29)
InChIKeyRLXZRLFHTPYGBB-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.69
Rot. Bonds6

About N-[(2,4-difluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide

N-[(2,4-difluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 53161042) has the molecular formula C22H22F2N4O2S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
PubChem CID53161042
Molecular FormulaC22H22F2N4O2S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC NameN-[(2,4-difluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(N2CCN(c3nc(C(=O)NCc4ccc(F)cc4F)cs3)CC2)cc1
InChIInChI=1S/C22H22F2N4O2S/c1-30-18-6-4-17(5-7-18)27-8-10-28(11-9-27)22-26-20(14-31-22)21(29)25-13-15-2-3-16(23)12-19(15)24/h2-7,12,14H,8-11,13H2,1H3,(H,25,29)
InChIKeyRLXZRLFHTPYGBB-UHFFFAOYSA-N
XLogP3.69
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide (CID 53161042) is N-[(2,4-difluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide is COc1ccc(N2CCN(c3nc(C(=O)NCc4ccc(F)cc4F)cs3)CC2)cc1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is RLXZRLFHTPYGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2S/c1-30-18-6-4-17(5-7-18)27-8-10-28(11-9-27)22-26-20(14-31-22)21(29)25-13-15-2-3-16(23)12-19(15)24/h2-7,12,14H,8-11,13H2,1H3,(H,25,29).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide?
N-[(2,4-difluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 53161042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).