N-benzhydryl-4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide

C29H30N4O2S — CID 30464237

IUPACN-benzhydryl-4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide
SMILESCOc1cccc(-c2csc(CN3CCN(C(=O)NC(c4ccccc4)c4ccccc4)CC3)n2)c1
InChIInChI=1S/C29H30N4O2S/c1-35-25-14-8-13-24(19-25)26-21-36-27(30-26)20-32-15-17-33(18-16-32)29(34)31-28(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,19,21,28H,15-18,20H2,1H3,(H,31,34)
InChIKeyJYIIMTMNFWSAMP-UHFFFAOYSA-N
MW498.65 g/mol
LogP5.44
Rot. Bonds7

About N-benzhydryl-4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide

N-benzhydryl-4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide (PubChem CID 30464237) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-benzhydryl-4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide
PubChem CID30464237
Molecular FormulaC29H30N4O2S
Molecular Weight498.65 g/mol
Exact Mass498.21
IUPAC NameN-benzhydryl-4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide
SMILESCOc1cccc(-c2csc(CN3CCN(C(=O)NC(c4ccccc4)c4ccccc4)CC3)n2)c1
InChIInChI=1S/C29H30N4O2S/c1-35-25-14-8-13-24(19-25)26-21-36-27(30-26)20-32-15-17-33(18-16-32)29(34)31-28(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,19,21,28H,15-18,20H2,1H3,(H,31,34)
InChIKeyJYIIMTMNFWSAMP-UHFFFAOYSA-N
XLogP5.44
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide
CID 30868820
4-(3-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,3-thiazole
CID 84570157
4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 30464115
N-tert-butyl-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30463914
4-[(2,5-dimethoxyphenyl)methyl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 60551018
N-[(3,4-dimethoxyphenyl)methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30463976
2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole
CID 30463718
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole
CID 30463720
2-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole
CID 30463732
N-(3,4-dimethylphenyl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30463955
N-[furan-2-yl(phenyl)methyl]-4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazine-1-carboxamide
CID 112834644
N-(4-chlorophenyl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide
CID 30464150

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-benzhydryl-4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide (CID 30464237) is N-benzhydryl-4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-benzhydryl-4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-benzhydryl-4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide is COc1cccc(-c2csc(CN3CCN(C(=O)NC(c4ccccc4)c4ccccc4)CC3)n2)c1.
What is the InChIKey of N-benzhydryl-4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide?
The InChIKey is JYIIMTMNFWSAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2S/c1-35-25-14-8-13-24(19-25)26-21-36-27(30-26)20-32-15-17-33(18-16-32)29(34)31-28(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,19,21,28H,15-18,20H2,1H3,(H,31,34).
What are the key properties of N-benzhydryl-4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide?
N-benzhydryl-4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide has a molecular weight of 498.65 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 30464237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).