2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide

C33H41N5O2S — CID 71456683

IUPAC2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCN(CCCCCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C33H41N5O2S/c1-3-38(22-31(39)37-33-36-30(23-41-33)24-16-18-25(40-2)19-17-24)21-11-5-4-10-20-34-32-26-12-6-8-14-28(26)35-29-15-9-7-13-27(29)32/h6,8,12,14,16-19,23H,3-5,7,9-11,13,15,20-22H2,1-2H3,(H,34,35)(H,36,37,39)
InChIKeyRKXNOCVEXXJMLH-UHFFFAOYSA-N
MW571.79 g/mol
LogP7.18
Rot. Bonds14

About 2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide

2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 71456683) has the molecular formula C33H41N5O2S and a molecular weight of 571.79 g/mol. Its IUPAC name is 2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID71456683
Molecular FormulaC33H41N5O2S
Molecular Weight571.79 g/mol
Exact Mass571.30
IUPAC Name2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCN(CCCCCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C33H41N5O2S/c1-3-38(22-31(39)37-33-36-30(23-41-33)24-16-18-25(40-2)19-17-24)21-11-5-4-10-20-34-32-26-12-6-8-14-28(26)35-29-15-9-7-13-27(29)32/h6,8,12,14,16-19,23H,3-5,7,9-11,13,15,20-22H2,1-2H3,(H,34,35)(H,36,37,39)
InChIKeyRKXNOCVEXXJMLH-UHFFFAOYSA-N
XLogP7.18
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.79
LogP ≤ 57.18
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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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide (CID 71456683) is 2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide is CCN(CCCCCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccc(OC)cc2)cs1.
What is the InChIKey of 2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is RKXNOCVEXXJMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O2S/c1-3-38(22-31(39)37-33-36-30(23-41-33)24-16-18-25(40-2)19-17-24)21-11-5-4-10-20-34-32-26-12-6-8-14-28(26)35-29-15-9-7-13-27(29)32/h6,8,12,14,16-19,23H,3-5,7,9-11,13,15,20-22H2,1-2H3,(H,34,35)(H,36,37,39).
What are the key properties of 2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 571.79 g/mol, XLogP of 7.18, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 71456683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).