5-[[4-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide

C23H28N6O3S — CID 118136944

IUPAC5-[[4-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide
SMILESCOc1cc(CNC(=O)c2ccc(CN3CCN(C(=O)c4c(C)n[nH]c4C)CC3)s2)ccn1
InChIInChI=1S/C23H28N6O3S/c1-15-21(16(2)27-26-15)23(31)29-10-8-28(9-11-29)14-18-4-5-19(33-18)22(30)25-13-17-6-7-24-20(12-17)32-3/h4-7,12H,8-11,13-14H2,1-3H3,(H,25,30)(H,26,27)
InChIKeyTWEOBAZUUUSDMJ-UHFFFAOYSA-N
MW468.58 g/mol
LogP2.38
Rot. Bonds7

About 5-[[4-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide

5-[[4-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide (PubChem CID 118136944) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 5-[[4-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide
PubChem CID118136944
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name5-[[4-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide
SMILESCOc1cc(CNC(=O)c2ccc(CN3CCN(C(=O)c4c(C)n[nH]c4C)CC3)s2)ccn1
InChIInChI=1S/C23H28N6O3S/c1-15-21(16(2)27-26-15)23(31)29-10-8-28(9-11-29)14-18-4-5-19(33-18)22(30)25-13-17-6-7-24-20(12-17)32-3/h4-7,12H,8-11,13-14H2,1-3H3,(H,25,30)(H,26,27)
InChIKeyTWEOBAZUUUSDMJ-UHFFFAOYSA-N
XLogP2.38
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-N-[1-(2-methoxy-4-pyridinyl)azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
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CID 89777136
(6-methoxy-3-pyridyl)[2-(2-thienyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methanone
CID 53165182
N-[[7-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-3-carboxamide
CID 42423705
2-((1-(3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl)piperidin-4-yl)oxy)nicotinonitrile
CID 71798981
3-(2-methoxyphenyl)-N-((2-(thiophen-2-yl)pyridin-3-yl)methyl)-1H-pyrazole-5-carboxamide
CID 91625814
6-ethoxy-N-(1-(5-(thiophen-2-yl)-1H-pyrazol-3-yl)piperidin-4-yl)nicotinamide
CID 91632036
6-Methoxy-N-{1-[3-(thiophen-2-YL)-1H-pyrazol-5-YL]pyrrolidin-3-YL}pyridine-3-carboxamide
CID 91888166
N-(6-methoxy-3-pyridinyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 24391194
(3-(thiophen-2-yl)-1H-pyrazol-5-yl)(4-((5-(trifluoromethyl)pyridin-2-yl)oxy)piperidin-1-yl)methanone
CID 71798705
5-[[4-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxypyridin-4-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 160425359
(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-4-azaspiro[2.5]octane-7-carboxamide
CID 163295125

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide (CID 118136944) is 5-[[4-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide is COc1cc(CNC(=O)c2ccc(CN3CCN(C(=O)c4c(C)n[nH]c4C)CC3)s2)ccn1.
What is the InChIKey of 5-[[4-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide?
The InChIKey is TWEOBAZUUUSDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-15-21(16(2)27-26-15)23(31)29-10-8-28(9-11-29)14-18-4-5-19(33-18)22(30)25-13-17-6-7-24-20(12-17)32-3/h4-7,12H,8-11,13-14H2,1-3H3,(H,25,30)(H,26,27).
What are the key properties of 5-[[4-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide?
5-[[4-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,5-dimethyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118136944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).