N'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide

C30H33N5O2S — CID 71451348

IUPACN'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide
SMILESO=C(CCC(=O)Nc1nc(-c2ccccc2)cs1)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C30H33N5O2S/c36-27(16-17-28(37)35-30-34-26(20-38-30)21-10-2-1-3-11-21)31-18-8-9-19-32-29-22-12-4-6-14-24(22)33-25-15-7-5-13-23(25)29/h1-4,6,10-12,14,20H,5,7-9,13,15-19H2,(H,31,36)(H,32,33)(H,34,35,37)
InChIKeyHBKRQZPHQINADC-UHFFFAOYSA-N
MW527.69 g/mol
LogP5.96
Rot. Bonds11

About N'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide

N'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide (PubChem CID 71451348) has the molecular formula C30H33N5O2S and a molecular weight of 527.69 g/mol. Its IUPAC name is N'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide.

Molecular Properties

Compound NameN'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide
PubChem CID71451348
Molecular FormulaC30H33N5O2S
Molecular Weight527.69 g/mol
Exact Mass527.24
IUPAC NameN'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide
SMILESO=C(CCC(=O)Nc1nc(-c2ccccc2)cs1)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C30H33N5O2S/c36-27(16-17-28(37)35-30-34-26(20-38-30)21-10-2-1-3-11-21)31-18-8-9-19-32-29-22-12-4-6-14-24(22)33-25-15-7-5-13-23(25)29/h1-4,6,10-12,14,20H,5,7-9,13,15-19H2,(H,31,36)(H,32,33)(H,34,35,37)
InChIKeyHBKRQZPHQINADC-UHFFFAOYSA-N
XLogP5.96
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.69
LogP ≤ 55.96
H-Bond Donors ≤ 53
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 N'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide?
The IUPAC name of N'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide (CID 71451348) is N'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide.
What is the SMILES notation for N'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide?
The canonical SMILES for N'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide is O=C(CCC(=O)Nc1nc(-c2ccccc2)cs1)NCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of N'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide?
The InChIKey is HBKRQZPHQINADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2S/c36-27(16-17-28(37)35-30-34-26(20-38-30)21-10-2-1-3-11-21)31-18-8-9-19-32-29-22-12-4-6-14-24(22)33-25-15-7-5-13-23(25)29/h1-4,6,10-12,14,20H,5,7-9,13,15-19H2,(H,31,36)(H,32,33)(H,34,35,37).
What are the key properties of N'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide?
N'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide has a molecular weight of 527.69 g/mol, XLogP of 5.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]butanediamide is sourced from PubChem (CID 71451348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).