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

C31H37N5OS — CID 71449555

IUPAC3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
SMILESCCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C31H37N5OS/c1-2-36(21-18-29(37)35-31-34-28(22-38-31)23-12-4-3-5-13-23)20-11-10-19-32-30-24-14-6-8-16-26(24)33-27-17-9-7-15-25(27)30/h3-6,8,12-14,16,22H,2,7,9-11,15,17-21H2,1H3,(H,32,33)(H,34,35,37)
InChIKeyCKRFXXHUTPXEDZ-UHFFFAOYSA-N
MW527.74 g/mol
LogP6.78
Rot. Bonds12

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

3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (PubChem CID 71449555) has the molecular formula C31H37N5OS and a molecular weight of 527.74 g/mol. Its IUPAC name is 3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
PubChem CID71449555
Molecular FormulaC31H37N5OS
Molecular Weight527.74 g/mol
Exact Mass527.27
IUPAC Name3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
SMILESCCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C31H37N5OS/c1-2-36(21-18-29(37)35-31-34-28(22-38-31)23-12-4-3-5-13-23)20-11-10-19-32-30-24-14-6-8-16-26(24)33-27-17-9-7-15-25(27)30/h3-6,8,12-14,16,22H,2,7,9-11,15,17-21H2,1H3,(H,32,33)(H,34,35,37)
InChIKeyCKRFXXHUTPXEDZ-UHFFFAOYSA-N
XLogP6.78
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.74
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (CID 71449555) is 3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-(4-phenyl-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-phenyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is CCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCC(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is CKRFXXHUTPXEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5OS/c1-2-36(21-18-29(37)35-31-34-28(22-38-31)23-12-4-3-5-13-23)20-11-10-19-32-30-24-14-6-8-16-26(24)33-27-17-9-7-15-25(27)30/h3-6,8,12-14,16,22H,2,7,9-11,15,17-21H2,1H3,(H,32,33)(H,34,35,37).
What are the key properties of 3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
3-[ethyl-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]amino]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 527.74 g/mol, XLogP of 6.78, 12 rotatable bonds, 2 hydrogen bond donors, and 6 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-phenyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 71449555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).