N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;N,N-dimethylcyclobutanamine;5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbaldehyde

C26H37N7O2S2 — CID 163271905

IUPACN-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;N,N-dimethylcyclobutanamine;5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbaldehyde
SMILESCCOc1cncc(-c2cnc(C=O)s2)n1.CN(C)C1CCC1.CNCc1cc(NSC2CC2)ccn1
InChIInChI=1S/C10H9N3O2S.C10H15N3S.C6H13N/c1-2-15-9-5-11-3-7(13-9)8-4-12-10(6-14)16-8;1-11-7-9-6-8(4-5-12-9)13-14-10-2-3-10;1-7(2)6-4-3-5-6/h3-6H,2H2,1H3;4-6,10-11H,2-3,7H2,1H3,(H,12,13);6H,3-5H2,1-2H3
InChIKeyNGRPGMLDRICARH-UHFFFAOYSA-N
MW543.76 g/mol
LogP4.94
Rot. Bonds10

About N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;N,N-dimethylcyclobutanamine;5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbaldehyde

N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;N,N-dimethylcyclobutanamine;5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbaldehyde (PubChem CID 163271905) has the molecular formula C26H37N7O2S2 and a molecular weight of 543.76 g/mol. Its IUPAC name is N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;N,N-dimethylcyclobutanamine;5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound NameN-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;N,N-dimethylcyclobutanamine;5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbaldehyde
PubChem CID163271905
Molecular FormulaC26H37N7O2S2
Molecular Weight543.76 g/mol
Exact Mass543.25
IUPAC NameN-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;N,N-dimethylcyclobutanamine;5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbaldehyde
SMILESCCOc1cncc(-c2cnc(C=O)s2)n1.CN(C)C1CCC1.CNCc1cc(NSC2CC2)ccn1
InChIInChI=1S/C10H9N3O2S.C10H15N3S.C6H13N/c1-2-15-9-5-11-3-7(13-9)8-4-12-10(6-14)16-8;1-11-7-9-6-8(4-5-12-9)13-14-10-2-3-10;1-7(2)6-4-3-5-6/h3-6H,2H2,1H3;4-6,10-11H,2-3,7H2,1H3,(H,12,13);6H,3-5H2,1-2H3
InChIKeyNGRPGMLDRICARH-UHFFFAOYSA-N
XLogP4.94
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.76
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;N,N-dimethylcyclobutanamine;5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbaldehyde?
The IUPAC name of N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;N,N-dimethylcyclobutanamine;5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbaldehyde (CID 163271905) is N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;N,N-dimethylcyclobutanamine;5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;N,N-dimethylcyclobutanamine;5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;N,N-dimethylcyclobutanamine;5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbaldehyde is CCOc1cncc(-c2cnc(C=O)s2)n1.CN(C)C1CCC1.CNCc1cc(NSC2CC2)ccn1.
What is the InChIKey of N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;N,N-dimethylcyclobutanamine;5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbaldehyde?
The InChIKey is NGRPGMLDRICARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S.C10H15N3S.C6H13N/c1-2-15-9-5-11-3-7(13-9)8-4-12-10(6-14)16-8;1-11-7-9-6-8(4-5-12-9)13-14-10-2-3-10;1-7(2)6-4-3-5-6/h3-6H,2H2,1H3;4-6,10-11H,2-3,7H2,1H3,(H,12,13);6H,3-5H2,1-2H3.
What are the key properties of N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;N,N-dimethylcyclobutanamine;5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbaldehyde?
N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;N,N-dimethylcyclobutanamine;5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbaldehyde has a molecular weight of 543.76 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;N,N-dimethylcyclobutanamine;5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 163271905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).