3-imino-1-[2-[(5-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]-3-phenylpropan-1-one

C18H16N4OS — CID 123971584

IUPAC3-imino-1-[2-[(5-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]-3-phenylpropan-1-one
SMILES[H]/N=C(/CC(=O)c1csc(Nc2ccc(C)cn2)n1)c1ccccc1
InChIInChI=1S/C18H16N4OS/c1-12-7-8-17(20-10-12)22-18-21-15(11-24-18)16(23)9-14(19)13-5-3-2-4-6-13/h2-8,10-11,19H,9H2,1H3,(H,20,21,22)/b19-14-
InChIKeyRVOYSIPUVYPSNN-RGEXLXHISA-N
MW336.42 g/mol
LogP4.23
Rot. Bonds6

About 3-imino-1-[2-[(5-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]-3-phenylpropan-1-one

3-imino-1-[2-[(5-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]-3-phenylpropan-1-one (PubChem CID 123971584) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-imino-1-[2-[(5-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-imino-1-[2-[(5-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]-3-phenylpropan-1-one
PubChem CID123971584
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name3-imino-1-[2-[(5-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]-3-phenylpropan-1-one
SMILES[H]/N=C(/CC(=O)c1csc(Nc2ccc(C)cn2)n1)c1ccccc1
InChIInChI=1S/C18H16N4OS/c1-12-7-8-17(20-10-12)22-18-21-15(11-24-18)16(23)9-14(19)13-5-3-2-4-6-13/h2-8,10-11,19H,9H2,1H3,(H,20,21,22)/b19-14-
InChIKeyRVOYSIPUVYPSNN-RGEXLXHISA-N
XLogP4.23
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-imino-1-[2-[(5-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]-3-phenylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

N-(5-methyl-2-pyridinyl)-4-oxo-4-phenylbutanamide
CID 35022311
2-[(5-chloro-2-pyridinyl)amino]-1,3-thiazole-4-carboxylic acid
CID 82030624
1-(2-anilino-1,3-thiazol-4-yl)propan-1-one
CID 58966318
tert-butyl 6-[[4-(2-ethoxy-2-oxoacetyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
CID 144983982
ethyl 2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71778831
2-[(4-methoxybenzoyl)amino]-N-(5-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide
CID 84550493
4-(4-fluorophenyl)-N-(5-methyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 972745
N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]benzamide
CID 35022049
2-[(5-methyl-2-pyridinyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696469
5-methyl-N-phenylpyridin-2-amine
CID 12888062
N-(2,6-dimethylphenyl)-2-[(6-ethyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide
CID 54273764
4-(2,5-dimethylpyrazol-3-yl)-N-(5-methyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 144983968

Frequently Asked Questions

What is the IUPAC name of 3-imino-1-[2-[(5-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]-3-phenylpropan-1-one?
The IUPAC name of 3-imino-1-[2-[(5-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]-3-phenylpropan-1-one (CID 123971584) is 3-imino-1-[2-[(5-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 3-imino-1-[2-[(5-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]-3-phenylpropan-1-one?
The canonical SMILES for 3-imino-1-[2-[(5-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]-3-phenylpropan-1-one is [H]/N=C(/CC(=O)c1csc(Nc2ccc(C)cn2)n1)c1ccccc1.
What is the InChIKey of 3-imino-1-[2-[(5-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]-3-phenylpropan-1-one?
The InChIKey is RVOYSIPUVYPSNN-RGEXLXHISA-N. The full InChI is InChI=1S/C18H16N4OS/c1-12-7-8-17(20-10-12)22-18-21-15(11-24-18)16(23)9-14(19)13-5-3-2-4-6-13/h2-8,10-11,19H,9H2,1H3,(H,20,21,22)/b19-14-.
What are the key properties of 3-imino-1-[2-[(5-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]-3-phenylpropan-1-one?
3-imino-1-[2-[(5-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]-3-phenylpropan-1-one has a molecular weight of 336.42 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-1-[2-[(5-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 123971584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).