3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

C32H39N5O2S — CID 71453160

IUPAC3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCC(=O)Nc1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C32H39N5O2S/c1-3-37(21-18-30(38)36-32-35-29(22-40-32)23-14-16-24(39-2)17-15-23)20-9-8-19-33-31-25-10-4-6-12-27(25)34-28-13-7-5-11-26(28)31/h4,6,10,12,14-17,22H,3,5,7-9,11,13,18-21H2,1-2H3,(H,33,34)(H,35,36,38)
InChIKeyBQDAZAMCOASTTO-UHFFFAOYSA-N
MW557.76 g/mol
LogP6.79
Rot. Bonds13

About 3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 71453160) has the molecular formula C32H39N5O2S and a molecular weight of 557.76 g/mol. Its IUPAC name is 3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID71453160
Molecular FormulaC32H39N5O2S
Molecular Weight557.76 g/mol
Exact Mass557.28
IUPAC Name3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
SMILESCCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCC(=O)Nc1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C32H39N5O2S/c1-3-37(21-18-30(38)36-32-35-29(22-40-32)23-14-16-24(39-2)17-15-23)20-9-8-19-33-31-25-10-4-6-12-27(25)34-28-13-7-5-11-26(28)31/h4,6,10,12,14-17,22H,3,5,7-9,11,13,18-21H2,1-2H3,(H,33,34)(H,35,36,38)
InChIKeyBQDAZAMCOASTTO-UHFFFAOYSA-N
XLogP6.79
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.76
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[4-[[(2,4-Diamino-5-quinazolinyl)oxy]methyl]-1-piperidinyl]methyl]-2-thiazolyl]acetamide
CID 44242592
3-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 71458522
4-(3,4-dimethoxyphenyl)-N-quinolin-2-yl-1,3-thiazol-2-amine
CID 51002785
2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 71456683
N-(4-methoxybenzyl)-2-(2-((2-thioxo-1,2-dihydroquinazolin-4-yl)amino)thiazol-4-yl)acetamide
CID 4121748
N-butyl-2-((4-((4-methoxybenzyl)amino)quinazolin-2-yl)thio)-N-methylacetamide
CID 4548500
2-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 71449554
2-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 71458521
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-quinolin-2-ylacetamide
CID 137641268
4-(4-methoxyphenyl)-N-quinolin-2-yl-1,3-thiazol-2-amine
CID 137647239
4,5-bis(4-methoxyphenyl)-N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1,3-thiazol-2-amine
CID 155556946
4,5-bis(4-methoxyphenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-2-amine
CID 155559209

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide (CID 71453160) is 3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide is CCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCC(=O)Nc1nc(-c2ccc(OC)cc2)cs1.
What is the InChIKey of 3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is BQDAZAMCOASTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O2S/c1-3-37(21-18-30(38)36-32-35-29(22-40-32)23-14-16-24(39-2)17-15-23)20-9-8-19-33-31-25-10-4-6-12-27(25)34-28-13-7-5-11-26(28)31/h4,6,10,12,14-17,22H,3,5,7-9,11,13,18-21H2,1-2H3,(H,33,34)(H,35,36,38).
What are the key properties of 3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?
3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 557.76 g/mol, XLogP of 6.79, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 71453160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).