1-thiophen-2-yl-N-(3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydro-4H-indazol-4-yl)methanimine

C20H22N4S — CID 155979870

IUPAC1-thiophen-2-yl-N-(3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydro-4H-indazol-4-yl)methanimine
SMILESCc1nn(-c2ccccn2)c2c1C(/N=C/c1cccs1)CC(C)(C)C2
InChIInChI=1S/C20H22N4S/c1-14-19-16(22-13-15-7-6-10-25-15)11-20(2,3)12-17(19)24(23-14)18-8-4-5-9-21-18/h4-10,13,16H,11-12H2,1-3H3/b22-13+
InChIKeyDNIQWIXUNDSNAT-LPYMAVHISA-N
MW350.49 g/mol
LogP4.77
Rot. Bonds3

About 1-thiophen-2-yl-N-(3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydro-4H-indazol-4-yl)methanimine

1-thiophen-2-yl-N-(3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydro-4H-indazol-4-yl)methanimine (PubChem CID 155979870) has the molecular formula C20H22N4S and a molecular weight of 350.49 g/mol. Its IUPAC name is 1-thiophen-2-yl-N-(3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydro-4H-indazol-4-yl)methanimine.

Molecular Properties

Compound Name1-thiophen-2-yl-N-(3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydro-4H-indazol-4-yl)methanimine
PubChem CID155979870
Molecular FormulaC20H22N4S
Molecular Weight350.49 g/mol
Exact Mass350.16
IUPAC Name1-thiophen-2-yl-N-(3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydro-4H-indazol-4-yl)methanimine
SMILESCc1nn(-c2ccccn2)c2c1C(/N=C/c1cccs1)CC(C)(C)C2
InChIInChI=1S/C20H22N4S/c1-14-19-16(22-13-15-7-6-10-25-15)11-20(2,3)12-17(19)24(23-14)18-8-4-5-9-21-18/h4-10,13,16H,11-12H2,1-3H3/b22-13+
InChIKeyDNIQWIXUNDSNAT-LPYMAVHISA-N
XLogP4.77
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydro-4H-indazol-4-yl)acetamide
CID 155979881
3-methoxy-N-(3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydro-4H-indazol-4-yl)benzamide
CID 155979875
3,5-dimethyl-1-pyridin-2-ylpyrazole-4-thiol
CID 97179619
4-(3,5-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135658754
3,6-dimethyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one
CID 22732861
(4R)-4-(2,3-difluorophenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669694
N-[(4S)-3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]methanesulfonamide
CID 939265
8-bromo-3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-5H-pyrazolo[4,5-c]azepin-4-one
CID 162668581
3',6',6'-trimethyl-3-phenyl-1'-pyridin-2-ylspiro[3-azabicyclo[3.1.0]hexane-6,5'-7H-indazole]-2,4,4'-trione
CID 155979757
(4S)-3-methyl-4-(4-propan-2-ylphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669706
4-(2,4-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135635423
ethanol;3-methyl-1-pyridin-2-yl-4-thiophen-3-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 2999259

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-N-(3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydro-4H-indazol-4-yl)methanimine?
The IUPAC name of 1-thiophen-2-yl-N-(3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydro-4H-indazol-4-yl)methanimine (CID 155979870) is 1-thiophen-2-yl-N-(3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydro-4H-indazol-4-yl)methanimine.
What is the SMILES notation for 1-thiophen-2-yl-N-(3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydro-4H-indazol-4-yl)methanimine?
The canonical SMILES for 1-thiophen-2-yl-N-(3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydro-4H-indazol-4-yl)methanimine is Cc1nn(-c2ccccn2)c2c1C(/N=C/c1cccs1)CC(C)(C)C2.
What is the InChIKey of 1-thiophen-2-yl-N-(3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydro-4H-indazol-4-yl)methanimine?
The InChIKey is DNIQWIXUNDSNAT-LPYMAVHISA-N. The full InChI is InChI=1S/C20H22N4S/c1-14-19-16(22-13-15-7-6-10-25-15)11-20(2,3)12-17(19)24(23-14)18-8-4-5-9-21-18/h4-10,13,16H,11-12H2,1-3H3/b22-13+.
What are the key properties of 1-thiophen-2-yl-N-(3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydro-4H-indazol-4-yl)methanimine?
1-thiophen-2-yl-N-(3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydro-4H-indazol-4-yl)methanimine has a molecular weight of 350.49 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-N-(3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydro-4H-indazol-4-yl)methanimine is sourced from PubChem (CID 155979870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).