N-[3-(4-aminobutylamino)propyl]-2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide

C16H26N6OS2 — CID 15380913

IUPACN-[3-(4-aminobutylamino)propyl]-2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESNCCCCNCCCNC(=O)c1csc(-c2csc(CCN)n2)n1
InChIInChI=1S/C16H26N6OS2/c17-5-1-2-7-19-8-3-9-20-15(23)12-10-25-16(22-12)13-11-24-14(21-13)4-6-18/h10-11,19H,1-9,17-18H2,(H,20,23)
InChIKeyUIHHDALTZVAFSF-UHFFFAOYSA-N
MW382.56 g/mol
LogP1.22
Rot. Bonds12

About N-[3-(4-aminobutylamino)propyl]-2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide

N-[3-(4-aminobutylamino)propyl]-2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 15380913) has the molecular formula C16H26N6OS2 and a molecular weight of 382.56 g/mol. Its IUPAC name is N-[3-(4-aminobutylamino)propyl]-2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-aminobutylamino)propyl]-2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID15380913
Molecular FormulaC16H26N6OS2
Molecular Weight382.56 g/mol
Exact Mass382.16
IUPAC NameN-[3-(4-aminobutylamino)propyl]-2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESNCCCCNCCCNC(=O)c1csc(-c2csc(CCN)n2)n1
InChIInChI=1S/C16H26N6OS2/c17-5-1-2-7-19-8-3-9-20-15(23)12-10-25-16(22-12)13-11-24-14(21-13)4-6-18/h10-11,19H,1-9,17-18H2,(H,20,23)
InChIKeyUIHHDALTZVAFSF-UHFFFAOYSA-N
XLogP1.22
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.56
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[3-(4-aminobutylamino)propyl]-2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-(4-aminobutylamino)propyl]-2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide (CID 15380913) is N-[3-(4-aminobutylamino)propyl]-2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(4-aminobutylamino)propyl]-2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(4-aminobutylamino)propyl]-2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide is NCCCCNCCCNC(=O)c1csc(-c2csc(CCN)n2)n1.
What is the InChIKey of N-[3-(4-aminobutylamino)propyl]-2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is UIHHDALTZVAFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6OS2/c17-5-1-2-7-19-8-3-9-20-15(23)12-10-25-16(22-12)13-11-24-14(21-13)4-6-18/h10-11,19H,1-9,17-18H2,(H,20,23).
What are the key properties of N-[3-(4-aminobutylamino)propyl]-2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?
N-[3-(4-aminobutylamino)propyl]-2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 382.56 g/mol, XLogP of 1.22, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminobutylamino)propyl]-2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 15380913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).