N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C22H22ClN7O2S — CID 3468106

IUPACN-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESNC(=NNC(=O)c1csc(C2CCN(C(=O)Cc3ccccc3Cl)CC2)n1)c1cnccn1
InChIInChI=1S/C22H22ClN7O2S/c23-16-4-2-1-3-15(16)11-19(31)30-9-5-14(6-10-30)22-27-18(13-33-22)21(32)29-28-20(24)17-12-25-7-8-26-17/h1-4,7-8,12-14H,5-6,9-11H2,(H2,24,28)(H,29,32)
InChIKeyJHWRDERIYMAHEP-UHFFFAOYSA-N
MW483.99 g/mol
LogP2.59
Rot. Bonds6

About N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3468106) has the molecular formula C22H22ClN7O2S and a molecular weight of 483.99 g/mol. Its IUPAC name is N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3468106
Molecular FormulaC22H22ClN7O2S
Molecular Weight483.99 g/mol
Exact Mass483.12
IUPAC NameN-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESNC(=NNC(=O)c1csc(C2CCN(C(=O)Cc3ccccc3Cl)CC2)n1)c1cnccn1
InChIInChI=1S/C22H22ClN7O2S/c23-16-4-2-1-3-15(16)11-19(31)30-9-5-14(6-10-30)22-27-18(13-33-22)21(32)29-28-20(24)17-12-25-7-8-26-17/h1-4,7-8,12-14H,5-6,9-11H2,(H2,24,28)(H,29,32)
InChIKeyJHWRDERIYMAHEP-UHFFFAOYSA-N
XLogP2.59
TPSA126.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.99
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3744269
N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3810160
methyl 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
CID 69297602
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(3,4-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 3682252
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N'-(5-methylthiophene-2-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 3254871
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(2-thiophen-2-ylethyl)-1,3-thiazole-4-carboxamide
CID 4657597
methyl 4-[[2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate
CID 4986353
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(2-ethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 4982776
methyl 2-[[2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 3845769
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-hydroxynaphthalen-1-yl)-1,3-thiazole-4-carboxamide
CID 4982720
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-methyl-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 4992401
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)-1,3-thiazole-4-carboxamide
CID 3449936

Frequently Asked Questions

What is the IUPAC name of N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3468106) is N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is NC(=NNC(=O)c1csc(C2CCN(C(=O)Cc3ccccc3Cl)CC2)n1)c1cnccn1.
What is the InChIKey of N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is JHWRDERIYMAHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O2S/c23-16-4-2-1-3-15(16)11-19(31)30-9-5-14(6-10-30)22-27-18(13-33-22)21(32)29-28-20(24)17-12-25-7-8-26-17/h1-4,7-8,12-14H,5-6,9-11H2,(H2,24,28)(H,29,32).
What are the key properties of N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 483.99 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3468106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).