N-[2-[4-(aminomethyl)cyclohexen-1-yl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

C20H20FN5OS — CID 54591449

IUPACN-[2-[4-(aminomethyl)cyclohexen-1-yl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESNCC1CC=C(c2cc(F)ccc2NC(=O)c2csc(-c3cn[nH]c3)n2)CC1
InChIInChI=1S/C20H20FN5OS/c21-15-5-6-17(16(7-15)13-3-1-12(8-22)2-4-13)25-19(27)18-11-28-20(26-18)14-9-23-24-10-14/h3,5-7,9-12H,1-2,4,8,22H2,(H,23,24)(H,25,27)
InChIKeyZTGXGMVUEMYUQT-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.07
Rot. Bonds5

About N-[2-[4-(aminomethyl)cyclohexen-1-yl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

N-[2-[4-(aminomethyl)cyclohexen-1-yl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 54591449) has the molecular formula C20H20FN5OS and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[2-[4-(aminomethyl)cyclohexen-1-yl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(aminomethyl)cyclohexen-1-yl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID54591449
Molecular FormulaC20H20FN5OS
Molecular Weight397.48 g/mol
Exact Mass397.14
IUPAC NameN-[2-[4-(aminomethyl)cyclohexen-1-yl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESNCC1CC=C(c2cc(F)ccc2NC(=O)c2csc(-c3cn[nH]c3)n2)CC1
InChIInChI=1S/C20H20FN5OS/c21-15-5-6-17(16(7-15)13-3-1-12(8-22)2-4-13)25-19(27)18-11-28-20(26-18)14-9-23-24-10-14/h3,5-7,9-12H,1-2,4,8,22H2,(H,23,24)(H,25,27)
InChIKeyZTGXGMVUEMYUQT-UHFFFAOYSA-N
XLogP4.07
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-amino-2-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 56967832
[4-[5-fluoro-2-[[2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]phenyl]cyclohex-3-en-1-yl]-methylcarbamic acid
CID 71269861
N-[5-amino-2-(4-aminopiperidin-1-yl)-3-pyridinyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 56967892
N-[3-[(3R)-3-aminopiperidin-1-yl]-4-pyridinyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 56967893
N-(1,3-dicyclopropylpyrazol-4-yl)-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 165129965
N-[1-(1-cyclopropylethyl)-3-methylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 165130029
N-[6-amino-3-[(3R)-3-aminopiperidin-1-yl]-2-pyridinyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 56967895
N-(4-fluoro-2-methoxyphenyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 32610380
N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;ethane;ethanol
CID 156646173
2-(1H-pyrazol-4-yl)-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 172595712
N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 165129927
N-(2,4-difluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 4529483

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(aminomethyl)cyclohexen-1-yl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[4-(aminomethyl)cyclohexen-1-yl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 54591449) is N-[2-[4-(aminomethyl)cyclohexen-1-yl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[4-(aminomethyl)cyclohexen-1-yl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[4-(aminomethyl)cyclohexen-1-yl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is NCC1CC=C(c2cc(F)ccc2NC(=O)c2csc(-c3cn[nH]c3)n2)CC1.
What is the InChIKey of N-[2-[4-(aminomethyl)cyclohexen-1-yl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZTGXGMVUEMYUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5OS/c21-15-5-6-17(16(7-15)13-3-1-12(8-22)2-4-13)25-19(27)18-11-28-20(26-18)14-9-23-24-10-14/h3,5-7,9-12H,1-2,4,8,22H2,(H,23,24)(H,25,27).
What are the key properties of N-[2-[4-(aminomethyl)cyclohexen-1-yl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[2-[4-(aminomethyl)cyclohexen-1-yl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(aminomethyl)cyclohexen-1-yl]-4-fluorophenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 54591449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).