N-[(3,4-dimethoxyphenyl)methylideneamino]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide

C18H17N5O3S — CID 139234971

IUPACN-[(3,4-dimethoxyphenyl)methylideneamino]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2sc(-c3cnccn3)nc2C)cc1OC
InChIInChI=1S/C18H17N5O3S/c1-11-16(27-18(22-11)13-10-19-6-7-20-13)17(24)23-21-9-12-4-5-14(25-2)15(8-12)26-3/h4-10H,1-3H3,(H,23,24)
InChIKeyDLFQZNLQUVCTDZ-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.69
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methylideneamino]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide

N-[(3,4-dimethoxyphenyl)methylideneamino]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 139234971) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methylideneamino]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methylideneamino]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide
PubChem CID139234971
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC NameN-[(3,4-dimethoxyphenyl)methylideneamino]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2sc(-c3cnccn3)nc2C)cc1OC
InChIInChI=1S/C18H17N5O3S/c1-11-16(27-18(22-11)13-10-19-6-7-20-13)17(24)23-21-9-12-4-5-14(25-2)15(8-12)26-3/h4-10H,1-3H3,(H,23,24)
InChIKeyDLFQZNLQUVCTDZ-UHFFFAOYSA-N
XLogP2.69
TPSA98.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methylideneamino]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methylideneamino]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide (CID 139234971) is N-[(3,4-dimethoxyphenyl)methylideneamino]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methylideneamino]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methylideneamino]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide is COc1ccc(C=NNC(=O)c2sc(-c3cnccn3)nc2C)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methylideneamino]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is DLFQZNLQUVCTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-11-16(27-18(22-11)13-10-19-6-7-20-13)17(24)23-21-9-12-4-5-14(25-2)15(8-12)26-3/h4-10H,1-3H3,(H,23,24).
What are the key properties of N-[(3,4-dimethoxyphenyl)methylideneamino]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide?
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 383.43 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methylideneamino]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 139234971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).