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

C22H36N4S — CID 142972386

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
SMILESC=C/C(=C\C=C/CC1NC2=CC(C(C)CN(C)C)=C(CN)NC2S1)C(C)C
InChIInChI=1S/C22H36N4S/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/h7-10,12,15-16,21-22,24-25H,1,11,13-14,23H2,2-6H3/b9-8-,17-10+
InChIKeyJURVHRXQPQWFME-ABHVWSBLSA-N
MW388.63 g/mol
LogP3.59
Rot. Bonds9

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

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 (PubChem CID 142972386) has the molecular formula C22H36N4S and a molecular weight of 388.63 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.

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
PubChem CID142972386
Molecular FormulaC22H36N4S
Molecular Weight388.63 g/mol
Exact Mass388.27
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
SMILESC=C/C(=C\C=C/CC1NC2=CC(C(C)CN(C)C)=C(CN)NC2S1)C(C)C
InChIInChI=1S/C22H36N4S/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/h7-10,12,15-16,21-22,24-25H,1,11,13-14,23H2,2-6H3/b9-8-,17-10+
InChIKeyJURVHRXQPQWFME-ABHVWSBLSA-N
XLogP3.59
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.63
LogP ≤ 53.59
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 with MolForge

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Related Compounds

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
4-(1,2-Dihydropyridin-6-yl)-5,5-dimethyl-1,3-thiazolidine
CID 173132011
N-ethyl-2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-amine
CID 142851764

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?
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 (CID 142972386) 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.
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?
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 is C=C/C(=C\C=C/CC1NC2=CC(C(C)CN(C)C)=C(CN)NC2S1)C(C)C.
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?
The InChIKey is JURVHRXQPQWFME-ABHVWSBLSA-N. The full InChI is InChI=1S/C22H36N4S/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/h7-10,12,15-16,21-22,24-25H,1,11,13-14,23H2,2-6H3/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?
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 has a molecular weight of 388.63 g/mol, XLogP of 3.59, 9 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 is sourced from PubChem (CID 142972386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).