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

C31H37N5O2S — CID 71458521

IUPAC2-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C31H37N5O2S/c1-3-36(20-29(37)35-31-34-28(21-39-31)22-14-16-23(38-2)17-15-22)19-9-8-18-32-30-24-10-4-6-12-26(24)33-27-13-7-5-11-25(27)30/h4,6,10,12,14-17,21H,3,5,7-9,11,13,18-20H2,1-2H3,(H,32,33)(H,34,35,37)
InChIKeySURKRFGZUPRRDN-UHFFFAOYSA-N
MW543.74 g/mol
LogP6.40
Rot. Bonds12

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

2-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 71458521) has the molecular formula C31H37N5O2S and a molecular weight of 543.74 g/mol. Its IUPAC name is 2-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID71458521
Molecular FormulaC31H37N5O2S
Molecular Weight543.74 g/mol
Exact Mass543.27
IUPAC Name2-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C31H37N5O2S/c1-3-36(20-29(37)35-31-34-28(21-39-31)22-14-16-23(38-2)17-15-22)19-9-8-18-32-30-24-10-4-6-12-26(24)33-27-13-7-5-11-25(27)30/h4,6,10,12,14-17,21H,3,5,7-9,11,13,18-20H2,1-2H3,(H,32,33)(H,34,35,37)
InChIKeySURKRFGZUPRRDN-UHFFFAOYSA-N
XLogP6.40
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.74
LogP ≤ 56.40
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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide (CID 71458521) is 2-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide is CCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccc(OC)cc2)cs1.
What is the InChIKey of 2-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is SURKRFGZUPRRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2S/c1-3-36(20-29(37)35-31-34-28(21-39-31)22-14-16-23(38-2)17-15-22)19-9-8-18-32-30-24-10-4-6-12-26(24)33-27-13-7-5-11-25(27)30/h4,6,10,12,14-17,21H,3,5,7-9,11,13,18-20H2,1-2H3,(H,32,33)(H,34,35,37).
What are the key properties of 2-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
2-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 543.74 g/mol, XLogP of 6.40, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 71458521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).