2-(2-aminoethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-1,3-thiazole-4-carboxamide

C17H21N5O3S — CID 120645695

IUPAC2-(2-aminoethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-1,3-thiazole-4-carboxamide
SMILESCN(C)CCn1c(=O)oc2ccc(NC(=O)c3csc(CCN)n3)cc21
InChIInChI=1S/C17H21N5O3S/c1-21(2)7-8-22-13-9-11(3-4-14(13)25-17(22)24)19-16(23)12-10-26-15(20-12)5-6-18/h3-4,9-10H,5-8,18H2,1-2H3,(H,19,23)
InChIKeyCJMJOGUVBGWJRJ-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.37
Rot. Bonds7

About 2-(2-aminoethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-1,3-thiazole-4-carboxamide

2-(2-aminoethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-1,3-thiazole-4-carboxamide (PubChem CID 120645695) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-1,3-thiazole-4-carboxamide
PubChem CID120645695
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name2-(2-aminoethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-1,3-thiazole-4-carboxamide
SMILESCN(C)CCn1c(=O)oc2ccc(NC(=O)c3csc(CCN)n3)cc21
InChIInChI=1S/C17H21N5O3S/c1-21(2)7-8-22-13-9-11(3-4-14(13)25-17(22)24)19-16(23)12-10-26-15(20-12)5-6-18/h3-4,9-10H,5-8,18H2,1-2H3,(H,19,23)
InChIKeyCJMJOGUVBGWJRJ-UHFFFAOYSA-N
XLogP1.37
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2-aminoethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-1,3-thiazole-4-carboxamide (CID 120645695) is 2-(2-aminoethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2-aminoethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2-aminoethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-1,3-thiazole-4-carboxamide is CN(C)CCn1c(=O)oc2ccc(NC(=O)c3csc(CCN)n3)cc21.
What is the InChIKey of 2-(2-aminoethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is CJMJOGUVBGWJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-21(2)7-8-22-13-9-11(3-4-14(13)25-17(22)24)19-16(23)12-10-26-15(20-12)5-6-18/h3-4,9-10H,5-8,18H2,1-2H3,(H,19,23).
What are the key properties of 2-(2-aminoethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-1,3-thiazole-4-carboxamide?
2-(2-aminoethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 120645695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).