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

C31H35N5O2S — CID 71451350

IUPACN'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanediamide
SMILESO=C(CCCC(=O)Nc1nc(-c2ccccc2)cs1)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C31H35N5O2S/c37-28(17-10-18-29(38)36-31-35-27(21-39-31)22-11-2-1-3-12-22)32-19-8-9-20-33-30-23-13-4-6-15-25(23)34-26-16-7-5-14-24(26)30/h1-4,6,11-13,15,21H,5,7-10,14,16-20H2,(H,32,37)(H,33,34)(H,35,36,38)
InChIKeyVOZCWPZLVZULPC-UHFFFAOYSA-N
MW541.72 g/mol
LogP6.35
Rot. Bonds12

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

N'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanediamide (PubChem CID 71451350) has the molecular formula C31H35N5O2S and a molecular weight of 541.72 g/mol. Its IUPAC name is N'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanediamide.

Molecular Properties

Compound NameN'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanediamide
PubChem CID71451350
Molecular FormulaC31H35N5O2S
Molecular Weight541.72 g/mol
Exact Mass541.25
IUPAC NameN'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanediamide
SMILESO=C(CCCC(=O)Nc1nc(-c2ccccc2)cs1)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C31H35N5O2S/c37-28(17-10-18-29(38)36-31-35-27(21-39-31)22-11-2-1-3-12-22)32-19-8-9-20-33-30-23-13-4-6-15-25(23)34-26-16-7-5-14-24(26)30/h1-4,6,11-13,15,21H,5,7-10,14,16-20H2,(H,32,37)(H,33,34)(H,35,36,38)
InChIKeyVOZCWPZLVZULPC-UHFFFAOYSA-N
XLogP6.35
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.72
LogP ≤ 56.35
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]pentanediamide?
The IUPAC name of N'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanediamide (CID 71451350) is N'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanediamide.
What is the SMILES notation for N'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanediamide?
The canonical SMILES for N'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanediamide is O=C(CCCC(=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]pentanediamide?
The InChIKey is VOZCWPZLVZULPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2S/c37-28(17-10-18-29(38)36-31-35-27(21-39-31)22-11-2-1-3-12-22)32-19-8-9-20-33-30-23-13-4-6-15-25(23)34-26-16-7-5-14-24(26)30/h1-4,6,11-13,15,21H,5,7-10,14,16-20H2,(H,32,37)(H,33,34)(H,35,36,38).
What are the key properties of N'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanediamide?
N'-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanediamide has a molecular weight of 541.72 g/mol, XLogP of 6.35, 12 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]pentanediamide is sourced from PubChem (CID 71451350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).