1-[5-(furan-2-yl)-1H-pyrazol-4-yl]-1-[4-(4-methoxyphenyl)phenyl]-N-(1,3-thiazol-2-ylmethyl)methanamine

C25H22N4O2S — CID 91113437

IUPAC1-[5-(furan-2-yl)-1H-pyrazol-4-yl]-1-[4-(4-methoxyphenyl)phenyl]-N-(1,3-thiazol-2-ylmethyl)methanamine
SMILESCOc1ccc(-c2ccc(C(NCc3nccs3)c3cn[nH]c3-c3ccco3)cc2)cc1
InChIInChI=1S/C25H22N4O2S/c1-30-20-10-8-18(9-11-20)17-4-6-19(7-5-17)24(27-16-23-26-12-14-32-23)21-15-28-29-25(21)22-3-2-13-31-22/h2-15,24,27H,16H2,1H3,(H,28,29)
InChIKeyUQPQZMGSGQIGEB-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.68
Rot. Bonds8

About 1-[5-(furan-2-yl)-1H-pyrazol-4-yl]-1-[4-(4-methoxyphenyl)phenyl]-N-(1,3-thiazol-2-ylmethyl)methanamine

1-[5-(furan-2-yl)-1H-pyrazol-4-yl]-1-[4-(4-methoxyphenyl)phenyl]-N-(1,3-thiazol-2-ylmethyl)methanamine (PubChem CID 91113437) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-[5-(furan-2-yl)-1H-pyrazol-4-yl]-1-[4-(4-methoxyphenyl)phenyl]-N-(1,3-thiazol-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[5-(furan-2-yl)-1H-pyrazol-4-yl]-1-[4-(4-methoxyphenyl)phenyl]-N-(1,3-thiazol-2-ylmethyl)methanamine
PubChem CID91113437
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name1-[5-(furan-2-yl)-1H-pyrazol-4-yl]-1-[4-(4-methoxyphenyl)phenyl]-N-(1,3-thiazol-2-ylmethyl)methanamine
SMILESCOc1ccc(-c2ccc(C(NCc3nccs3)c3cn[nH]c3-c3ccco3)cc2)cc1
InChIInChI=1S/C25H22N4O2S/c1-30-20-10-8-18(9-11-20)17-4-6-19(7-5-17)24(27-16-23-26-12-14-32-23)21-15-28-29-25(21)22-3-2-13-31-22/h2-15,24,27H,16H2,1H3,(H,28,29)
InChIKeyUQPQZMGSGQIGEB-UHFFFAOYSA-N
XLogP5.68
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyethyl)-3-(5-methyl-2-furyl)-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 70770209
N-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
CID 45198190
3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3R)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]-1H-indazole-5-carboxamide
CID 56591354
2-fluoro-N-[2-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1,3-thiazol-5-yl]benzamide
CID 68062253
2,6-difluoro-N-[2-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1,3-thiazol-5-yl]benzamide
CID 68062259
(1R)-N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
CID 25456169
(1S)-N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
CID 25456177
N-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)-1-propanamine
CID 25481436
2-[(2R)-1-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole
CID 26318066
2-[(2S)-1-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole
CID 26318068
5-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-3-(2-furyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 28333870
2-(1-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)-1,3-thiazole
CID 45228232

Frequently Asked Questions

What is the IUPAC name of 1-[5-(furan-2-yl)-1H-pyrazol-4-yl]-1-[4-(4-methoxyphenyl)phenyl]-N-(1,3-thiazol-2-ylmethyl)methanamine?
The IUPAC name of 1-[5-(furan-2-yl)-1H-pyrazol-4-yl]-1-[4-(4-methoxyphenyl)phenyl]-N-(1,3-thiazol-2-ylmethyl)methanamine (CID 91113437) is 1-[5-(furan-2-yl)-1H-pyrazol-4-yl]-1-[4-(4-methoxyphenyl)phenyl]-N-(1,3-thiazol-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[5-(furan-2-yl)-1H-pyrazol-4-yl]-1-[4-(4-methoxyphenyl)phenyl]-N-(1,3-thiazol-2-ylmethyl)methanamine?
The canonical SMILES for 1-[5-(furan-2-yl)-1H-pyrazol-4-yl]-1-[4-(4-methoxyphenyl)phenyl]-N-(1,3-thiazol-2-ylmethyl)methanamine is COc1ccc(-c2ccc(C(NCc3nccs3)c3cn[nH]c3-c3ccco3)cc2)cc1.
What is the InChIKey of 1-[5-(furan-2-yl)-1H-pyrazol-4-yl]-1-[4-(4-methoxyphenyl)phenyl]-N-(1,3-thiazol-2-ylmethyl)methanamine?
The InChIKey is UQPQZMGSGQIGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-30-20-10-8-18(9-11-20)17-4-6-19(7-5-17)24(27-16-23-26-12-14-32-23)21-15-28-29-25(21)22-3-2-13-31-22/h2-15,24,27H,16H2,1H3,(H,28,29).
What are the key properties of 1-[5-(furan-2-yl)-1H-pyrazol-4-yl]-1-[4-(4-methoxyphenyl)phenyl]-N-(1,3-thiazol-2-ylmethyl)methanamine?
1-[5-(furan-2-yl)-1H-pyrazol-4-yl]-1-[4-(4-methoxyphenyl)phenyl]-N-(1,3-thiazol-2-ylmethyl)methanamine has a molecular weight of 442.54 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(furan-2-yl)-1H-pyrazol-4-yl]-1-[4-(4-methoxyphenyl)phenyl]-N-(1,3-thiazol-2-ylmethyl)methanamine is sourced from PubChem (CID 91113437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).