[4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]-piperazin-1-ylmethanone

C30H31FN4O3S — CID 23994532

IUPAC[4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]-piperazin-1-ylmethanone
SMILESCOc1cccc(CN(Cc2ccc(C(=O)N3CCNCC3)cc2)c2nc(-c3ccc(F)cc3)cs2)c1OC
InChIInChI=1S/C30H31FN4O3S/c1-37-27-5-3-4-24(28(27)38-2)19-35(30-33-26(20-39-30)22-10-12-25(31)13-11-22)18-21-6-8-23(9-7-21)29(36)34-16-14-32-15-17-34/h3-13,20,32H,14-19H2,1-2H3
InChIKeyXGDNXHJUKNLJSG-UHFFFAOYSA-N
MW546.67 g/mol
LogP5.22
Rot. Bonds9

About [4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]-piperazin-1-ylmethanone

[4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]-piperazin-1-ylmethanone (PubChem CID 23994532) has the molecular formula C30H31FN4O3S and a molecular weight of 546.67 g/mol. Its IUPAC name is [4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]-piperazin-1-ylmethanone
PubChem CID23994532
Molecular FormulaC30H31FN4O3S
Molecular Weight546.67 g/mol
Exact Mass546.21
IUPAC Name[4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]-piperazin-1-ylmethanone
SMILESCOc1cccc(CN(Cc2ccc(C(=O)N3CCNCC3)cc2)c2nc(-c3ccc(F)cc3)cs2)c1OC
InChIInChI=1S/C30H31FN4O3S/c1-37-27-5-3-4-24(28(27)38-2)19-35(30-33-26(20-39-30)22-10-12-25(31)13-11-22)18-21-6-8-23(9-7-21)29(36)34-16-14-32-15-17-34/h3-13,20,32H,14-19H2,1-2H3
InChIKeyXGDNXHJUKNLJSG-UHFFFAOYSA-N
XLogP5.22
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
CID 23935315
[4-[[butyl-(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]-piperazin-1-ylmethanone
CID 23850112
(3,4-dimethoxyphenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 133371022
3-[[4-[[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23829153
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-N-methylbenzamide
CID 1176039
ethane;[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-piperazin-1-ylmethanone
CID 143900231
2-(4-fluorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 55574750
3-[[4-[[(2,4-difluorophenyl)methyl-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 67489195
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(furan-2-ylmethyl)-3,4,5-trimethoxybenzamide
CID 1176076
(4-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131721
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110802400
[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl] piperazine-1-carboxylate
CID 172703723

Frequently Asked Questions

What is the IUPAC name of [4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]-piperazin-1-ylmethanone (CID 23994532) is [4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]-piperazin-1-ylmethanone is COc1cccc(CN(Cc2ccc(C(=O)N3CCNCC3)cc2)c2nc(-c3ccc(F)cc3)cs2)c1OC.
What is the InChIKey of [4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is XGDNXHJUKNLJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O3S/c1-37-27-5-3-4-24(28(27)38-2)19-35(30-33-26(20-39-30)22-10-12-25(31)13-11-22)18-21-6-8-23(9-7-21)29(36)34-16-14-32-15-17-34/h3-13,20,32H,14-19H2,1-2H3.
What are the key properties of [4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]-piperazin-1-ylmethanone?
[4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 546.67 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 23994532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).