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

C30H35N5O2S — CID 71449554

IUPAC2-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCN(CCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C30H35N5O2S/c1-3-35(19-28(36)34-30-33-27(20-38-30)21-13-15-22(37-2)16-14-21)18-8-17-31-29-23-9-4-6-11-25(23)32-26-12-7-5-10-24(26)29/h4,6,9,11,13-16,20H,3,5,7-8,10,12,17-19H2,1-2H3,(H,31,32)(H,33,34,36)
InChIKeyIBVHBAHGLWJACY-UHFFFAOYSA-N
MW529.71 g/mol
LogP6.01
Rot. Bonds11

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

2-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 71449554) has the molecular formula C30H35N5O2S and a molecular weight of 529.71 g/mol. Its IUPAC name is 2-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID71449554
Molecular FormulaC30H35N5O2S
Molecular Weight529.71 g/mol
Exact Mass529.25
IUPAC Name2-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCN(CCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C30H35N5O2S/c1-3-35(19-28(36)34-30-33-27(20-38-30)21-13-15-22(37-2)16-14-21)18-8-17-31-29-23-9-4-6-11-25(23)32-26-12-7-5-10-24(26)29/h4,6,9,11,13-16,20H,3,5,7-8,10,12,17-19H2,1-2H3,(H,31,32)(H,33,34,36)
InChIKeyIBVHBAHGLWJACY-UHFFFAOYSA-N
XLogP6.01
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 56.01
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-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide (CID 71449554) is 2-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide is CCN(CCCNc1c2c(nc3ccccc13)CCCC2)CC(=O)Nc1nc(-c2ccc(OC)cc2)cs1.
What is the InChIKey of 2-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is IBVHBAHGLWJACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2S/c1-3-35(19-28(36)34-30-33-27(20-38-30)21-13-15-22(37-2)16-14-21)18-8-17-31-29-23-9-4-6-11-25(23)32-26-12-7-5-10-24(26)29/h4,6,9,11,13-16,20H,3,5,7-8,10,12,17-19H2,1-2H3,(H,31,32)(H,33,34,36).
What are the key properties of 2-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
2-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 529.71 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 71449554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).