2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridin-3-amine;N'-[2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

C40H45N7S2 — CID 158612705

IUPAC2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridin-3-amine;N'-[2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C)cc3)cs2)nc1C.Cc1ccc(-c2csc(Cc3nc(C)c(N)cc3C)n2)cc1
InChIInChI=1S/C22H26N4S.C18H19N3S/c1-6-26(5)14-23-20-11-16(3)19(24-17(20)4)12-22-25-21(13-27-22)18-9-7-15(2)8-10-18;1-11-4-6-14(7-5-11)17-10-22-18(21-17)9-16-12(2)8-15(19)13(3)20-16/h7-11,13-14H,6,12H2,1-5H3;4-8,10H,9,19H2,1-3H3/b23-14+;
InChIKeyHXAMWWZSOMLXAX-MHVDTSALSA-N
MW687.98 g/mol
LogP9.64
Rot. Bonds9

About 2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridin-3-amine;N'-[2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridin-3-amine;N'-[2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 158612705) has the molecular formula C40H45N7S2 and a molecular weight of 687.98 g/mol. Its IUPAC name is 2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridin-3-amine;N'-[2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound Name2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridin-3-amine;N'-[2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
PubChem CID158612705
Molecular FormulaC40H45N7S2
Molecular Weight687.98 g/mol
Exact Mass687.32
IUPAC Name2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridin-3-amine;N'-[2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C)cc3)cs2)nc1C.Cc1ccc(-c2csc(Cc3nc(C)c(N)cc3C)n2)cc1
InChIInChI=1S/C22H26N4S.C18H19N3S/c1-6-26(5)14-23-20-11-16(3)19(24-17(20)4)12-22-25-21(13-27-22)18-9-7-15(2)8-10-18;1-11-4-6-14(7-5-11)17-10-22-18(21-17)9-16-12(2)8-15(19)13(3)20-16/h7-11,13-14H,6,12H2,1-5H3;4-8,10H,9,19H2,1-3H3/b23-14+;
InChIKeyHXAMWWZSOMLXAX-MHVDTSALSA-N
XLogP9.64
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.98
LogP ≤ 59.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridin-3-amine;N'-[2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridin-3-amine;N'-[2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of 2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridin-3-amine;N'-[2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (CID 158612705) is 2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridin-3-amine;N'-[2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for 2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridin-3-amine;N'-[2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for 2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridin-3-amine;N'-[2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C)cc3)cs2)nc1C.Cc1ccc(-c2csc(Cc3nc(C)c(N)cc3C)n2)cc1.
What is the InChIKey of 2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridin-3-amine;N'-[2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is HXAMWWZSOMLXAX-MHVDTSALSA-N. The full InChI is InChI=1S/C22H26N4S.C18H19N3S/c1-6-26(5)14-23-20-11-16(3)19(24-17(20)4)12-22-25-21(13-27-22)18-9-7-15(2)8-10-18;1-11-4-6-14(7-5-11)17-10-22-18(21-17)9-16-12(2)8-15(19)13(3)20-16/h7-11,13-14H,6,12H2,1-5H3;4-8,10H,9,19H2,1-3H3/b23-14+;.
What are the key properties of 2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridin-3-amine;N'-[2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridin-3-amine;N'-[2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 687.98 g/mol, XLogP of 9.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]pyridin-3-amine;N'-[2,5-dimethyl-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 158612705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).