2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide

C28H26N4O3S — CID 117083999

IUPAC2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCN1CCN(C(=O)c2ccc(-c3nc(C(=O)Nc4ccc(Oc5ccccc5)cc4)cs3)cc2)CC1
InChIInChI=1S/C28H26N4O3S/c1-31-15-17-32(18-16-31)28(34)21-9-7-20(8-10-21)27-30-25(19-36-27)26(33)29-22-11-13-24(14-12-22)35-23-5-3-2-4-6-23/h2-14,19H,15-18H2,1H3,(H,29,33)
InChIKeyDLRDKUCVZZQOGP-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.24
Rot. Bonds6

About 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide

2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 117083999) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID117083999
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC Name2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCN1CCN(C(=O)c2ccc(-c3nc(C(=O)Nc4ccc(Oc5ccccc5)cc4)cs3)cc2)CC1
InChIInChI=1S/C28H26N4O3S/c1-31-15-17-32(18-16-31)28(34)21-9-7-20(8-10-21)27-30-25(19-36-27)26(33)29-22-11-13-24(14-12-22)35-23-5-3-2-4-6-23/h2-14,19H,15-18H2,1H3,(H,29,33)
InChIKeyDLRDKUCVZZQOGP-UHFFFAOYSA-N
XLogP5.24
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxyphenyl)-4-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 892238
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxy-1,3-benzothiazol-2-yl)ethane-1,2-dione
CID 11597005
2-(4-methoxyphenyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 24779778
2-(4-phenoxyphenyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 25095483
N-(4-methoxyphenyl)-4-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 891670
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 44532763
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 44532764
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide;oxalic acid
CID 44533077
5-benzyl-N-(2-(4-ethoxybenzamido)ethyl)-4-phenylthiazole-2-carboxamide
CID 46885246
N-[4-(1H-1,2-benzazaborinin-2-ylmethoxy)phenyl]-N-methyl-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 122182053
N-[4-methoxy-2-[(4-methoxyphenyl)carbamoyl]phenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 155526963
N-[4-methoxy-2-[(4-methylphenyl)carbamoyl]phenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 155566743

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide (CID 117083999) is 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide is CN1CCN(C(=O)c2ccc(-c3nc(C(=O)Nc4ccc(Oc5ccccc5)cc4)cs3)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is DLRDKUCVZZQOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-31-15-17-32(18-16-31)28(34)21-9-7-20(8-10-21)27-30-25(19-36-27)26(33)29-22-11-13-24(14-12-22)35-23-5-3-2-4-6-23/h2-14,19H,15-18H2,1H3,(H,29,33).
What are the key properties of 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide?
2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 498.61 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 117083999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).