2-[5-(aminomethyl)-2-[(2Z,4Z)-5-propan-2-ylhepta-2,4,6-trienyl]-1,2,3a,4-tetrahydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-N,N-dimethylpropan-1-amine;ethylcyclohexane

C30H52N4S — CID 142972385

IUPAC2-[5-(aminomethyl)-2-[(2Z,4Z)-5-propan-2-ylhepta-2,4,6-trienyl]-1,2,3a,4-tetrahydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-N,N-dimethylpropan-1-amine;ethylcyclohexane
SMILESC=C/C(=C\C=C/CC1NC2=CC(C(C)CN(C)C)=C(CN)NC2S1)C(C)C.CCC1CCCCC1
InChIInChI=1S/C22H36N4S.C8H16/c1-7-17(15(2)3)10-8-9-11-21-24-19-12-18(16(4)14-26(5)6)20(13-23)25-22(19)27-21;1-2-8-6-4-3-5-7-8/h7-10,12,15-16,21-22,24-25H,1,11,13-14,23H2,2-6H3;8H,2-7H2,1H3/b9-8-,17-10+;
InChIKeyVCBFNVSJIWCRQS-FISRFDEKSA-N
MW500.84 g/mol
LogP6.56
Rot. Bonds10

About 2-[5-(aminomethyl)-2-[(2Z,4Z)-5-propan-2-ylhepta-2,4,6-trienyl]-1,2,3a,4-tetrahydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-N,N-dimethylpropan-1-amine;ethylcyclohexane

2-[5-(aminomethyl)-2-[(2Z,4Z)-5-propan-2-ylhepta-2,4,6-trienyl]-1,2,3a,4-tetrahydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-N,N-dimethylpropan-1-amine;ethylcyclohexane (PubChem CID 142972385) has the molecular formula C30H52N4S and a molecular weight of 500.84 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-2-[(2Z,4Z)-5-propan-2-ylhepta-2,4,6-trienyl]-1,2,3a,4-tetrahydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-N,N-dimethylpropan-1-amine;ethylcyclohexane.

Molecular Properties

Compound Name2-[5-(aminomethyl)-2-[(2Z,4Z)-5-propan-2-ylhepta-2,4,6-trienyl]-1,2,3a,4-tetrahydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-N,N-dimethylpropan-1-amine;ethylcyclohexane
PubChem CID142972385
Molecular FormulaC30H52N4S
Molecular Weight500.84 g/mol
Exact Mass500.39
IUPAC Name2-[5-(aminomethyl)-2-[(2Z,4Z)-5-propan-2-ylhepta-2,4,6-trienyl]-1,2,3a,4-tetrahydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-N,N-dimethylpropan-1-amine;ethylcyclohexane
SMILESC=C/C(=C\C=C/CC1NC2=CC(C(C)CN(C)C)=C(CN)NC2S1)C(C)C.CCC1CCCCC1
InChIInChI=1S/C22H36N4S.C8H16/c1-7-17(15(2)3)10-8-9-11-21-24-19-12-18(16(4)14-26(5)6)20(13-23)25-22(19)27-21;1-2-8-6-4-3-5-7-8/h7-10,12,15-16,21-22,24-25H,1,11,13-14,23H2,2-6H3;8H,2-7H2,1H3/b9-8-,17-10+;
InChIKeyVCBFNVSJIWCRQS-FISRFDEKSA-N
XLogP6.56
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.84
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-(aminomethyl)-2-[(2Z,4Z)-5-propan-2-ylhepta-2,4,6-trienyl]-1,2,3a,4-tetrahydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-N,N-dimethylpropan-1-amine;ethylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z,5Z)-1-(2,3,5a,8,9,9a-hexahydrodibenzothiophen-2-yl)-N-(3-cyclohexa-1,5-dien-1-ylcyclohexyl)-6,7-dimethyl-1-azacycloundeca-3,5-dien-5-amine
CID 89531210
4-(2,3,3a,6,7,7a-Hexahydro-1-benzothiophen-2-yl)-3-cyclohexa-1,3-dien-1-yl-6-propan-2-yl-1,2-dihydropyridine
CID 156315952
2-(2,3,3a,7a-tetrahydro-1-benzothiophen-2-yl)-6-[6-(cyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]-N-methyl-1,2-dihydropyridin-3-amine
CID 156316069
3-(2,3,4,4a,5a,6,7,9a-Octahydrodibenzothiophen-4-yl)-4-cyclohexa-2,4-dien-1-yl-6-propan-2-yl-1,2-dihydropyridine
CID 156316089
2-[5-(aminomethyl)-2-[(2Z,4Z)-5-propan-2-ylhepta-2,4,6-trienyl]-1,2,3a,4-tetrahydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-N,N-dimethylpropan-1-amine
CID 142972386

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-2-[(2Z,4Z)-5-propan-2-ylhepta-2,4,6-trienyl]-1,2,3a,4-tetrahydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-N,N-dimethylpropan-1-amine;ethylcyclohexane?
The IUPAC name of 2-[5-(aminomethyl)-2-[(2Z,4Z)-5-propan-2-ylhepta-2,4,6-trienyl]-1,2,3a,4-tetrahydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-N,N-dimethylpropan-1-amine;ethylcyclohexane (CID 142972385) is 2-[5-(aminomethyl)-2-[(2Z,4Z)-5-propan-2-ylhepta-2,4,6-trienyl]-1,2,3a,4-tetrahydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-N,N-dimethylpropan-1-amine;ethylcyclohexane.
What is the SMILES notation for 2-[5-(aminomethyl)-2-[(2Z,4Z)-5-propan-2-ylhepta-2,4,6-trienyl]-1,2,3a,4-tetrahydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-N,N-dimethylpropan-1-amine;ethylcyclohexane?
The canonical SMILES for 2-[5-(aminomethyl)-2-[(2Z,4Z)-5-propan-2-ylhepta-2,4,6-trienyl]-1,2,3a,4-tetrahydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-N,N-dimethylpropan-1-amine;ethylcyclohexane is C=C/C(=C\C=C/CC1NC2=CC(C(C)CN(C)C)=C(CN)NC2S1)C(C)C.CCC1CCCCC1.
What is the InChIKey of 2-[5-(aminomethyl)-2-[(2Z,4Z)-5-propan-2-ylhepta-2,4,6-trienyl]-1,2,3a,4-tetrahydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-N,N-dimethylpropan-1-amine;ethylcyclohexane?
The InChIKey is VCBFNVSJIWCRQS-FISRFDEKSA-N. The full InChI is InChI=1S/C22H36N4S.C8H16/c1-7-17(15(2)3)10-8-9-11-21-24-19-12-18(16(4)14-26(5)6)20(13-23)25-22(19)27-21;1-2-8-6-4-3-5-7-8/h7-10,12,15-16,21-22,24-25H,1,11,13-14,23H2,2-6H3;8H,2-7H2,1H3/b9-8-,17-10+;.
What are the key properties of 2-[5-(aminomethyl)-2-[(2Z,4Z)-5-propan-2-ylhepta-2,4,6-trienyl]-1,2,3a,4-tetrahydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-N,N-dimethylpropan-1-amine;ethylcyclohexane?
2-[5-(aminomethyl)-2-[(2Z,4Z)-5-propan-2-ylhepta-2,4,6-trienyl]-1,2,3a,4-tetrahydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-N,N-dimethylpropan-1-amine;ethylcyclohexane has a molecular weight of 500.84 g/mol, XLogP of 6.56, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-2-[(2Z,4Z)-5-propan-2-ylhepta-2,4,6-trienyl]-1,2,3a,4-tetrahydro-[1,3]thiazolo[5,4-b]pyridin-6-yl]-N,N-dimethylpropan-1-amine;ethylcyclohexane is sourced from PubChem (CID 142972385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).