[4-[2-[(3,6-dimethyl-5-nitro-2-pyridinyl)methyl]-1,3-thiazol-4-yl]phenyl]methanamine

C18H18N4O2S — CID 151313365

IUPAC[4-[2-[(3,6-dimethyl-5-nitro-2-pyridinyl)methyl]-1,3-thiazol-4-yl]phenyl]methanamine
SMILESCc1cc([N+](=O)[O-])c(C)nc1Cc1nc(-c2ccc(CN)cc2)cs1
InChIInChI=1S/C18H18N4O2S/c1-11-7-17(22(23)24)12(2)20-15(11)8-18-21-16(10-25-18)14-5-3-13(9-19)4-6-14/h3-7,10H,8-9,19H2,1-2H3
InChIKeyOEXFXSZFKVLXIP-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.78
Rot. Bonds5

About [4-[2-[(3,6-dimethyl-5-nitro-2-pyridinyl)methyl]-1,3-thiazol-4-yl]phenyl]methanamine

[4-[2-[(3,6-dimethyl-5-nitro-2-pyridinyl)methyl]-1,3-thiazol-4-yl]phenyl]methanamine (PubChem CID 151313365) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is [4-[2-[(3,6-dimethyl-5-nitro-2-pyridinyl)methyl]-1,3-thiazol-4-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[2-[(3,6-dimethyl-5-nitro-2-pyridinyl)methyl]-1,3-thiazol-4-yl]phenyl]methanamine
PubChem CID151313365
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name[4-[2-[(3,6-dimethyl-5-nitro-2-pyridinyl)methyl]-1,3-thiazol-4-yl]phenyl]methanamine
SMILESCc1cc([N+](=O)[O-])c(C)nc1Cc1nc(-c2ccc(CN)cc2)cs1
InChIInChI=1S/C18H18N4O2S/c1-11-7-17(22(23)24)12(2)20-15(11)8-18-21-16(10-25-18)14-5-3-13(9-19)4-6-14/h3-7,10H,8-9,19H2,1-2H3
InChIKeyOEXFXSZFKVLXIP-UHFFFAOYSA-N
XLogP3.78
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 [4-[2-[(3,6-dimethyl-5-nitro-2-pyridinyl)methyl]-1,3-thiazol-4-yl]phenyl]methanamine?
The IUPAC name of [4-[2-[(3,6-dimethyl-5-nitro-2-pyridinyl)methyl]-1,3-thiazol-4-yl]phenyl]methanamine (CID 151313365) is [4-[2-[(3,6-dimethyl-5-nitro-2-pyridinyl)methyl]-1,3-thiazol-4-yl]phenyl]methanamine.
What is the SMILES notation for [4-[2-[(3,6-dimethyl-5-nitro-2-pyridinyl)methyl]-1,3-thiazol-4-yl]phenyl]methanamine?
The canonical SMILES for [4-[2-[(3,6-dimethyl-5-nitro-2-pyridinyl)methyl]-1,3-thiazol-4-yl]phenyl]methanamine is Cc1cc([N+](=O)[O-])c(C)nc1Cc1nc(-c2ccc(CN)cc2)cs1.
What is the InChIKey of [4-[2-[(3,6-dimethyl-5-nitro-2-pyridinyl)methyl]-1,3-thiazol-4-yl]phenyl]methanamine?
The InChIKey is OEXFXSZFKVLXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-11-7-17(22(23)24)12(2)20-15(11)8-18-21-16(10-25-18)14-5-3-13(9-19)4-6-14/h3-7,10H,8-9,19H2,1-2H3.
What are the key properties of [4-[2-[(3,6-dimethyl-5-nitro-2-pyridinyl)methyl]-1,3-thiazol-4-yl]phenyl]methanamine?
[4-[2-[(3,6-dimethyl-5-nitro-2-pyridinyl)methyl]-1,3-thiazol-4-yl]phenyl]methanamine has a molecular weight of 354.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(3,6-dimethyl-5-nitro-2-pyridinyl)methyl]-1,3-thiazol-4-yl]phenyl]methanamine is sourced from PubChem (CID 151313365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).