N-(2-pyrrolidin-1-ylethyl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide

C17H18N4O2S — CID 97407388

IUPACN-(2-pyrrolidin-1-ylethyl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide
SMILESO=C(NCCN1CCCC1)c1ccc2c(-c3nccs3)noc2c1
InChIInChI=1S/C17H18N4O2S/c22-16(18-5-9-21-7-1-2-8-21)12-3-4-13-14(11-12)23-20-15(13)17-19-6-10-24-17/h3-4,6,10-11H,1-2,5,7-9H2,(H,18,22)
InChIKeySNTZWGDVZZCAQU-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.78
Rot. Bonds5

About N-(2-pyrrolidin-1-ylethyl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide

N-(2-pyrrolidin-1-ylethyl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide (PubChem CID 97407388) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-ylethyl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-pyrrolidin-1-ylethyl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide
PubChem CID97407388
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC NameN-(2-pyrrolidin-1-ylethyl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide
SMILESO=C(NCCN1CCCC1)c1ccc2c(-c3nccs3)noc2c1
InChIInChI=1S/C17H18N4O2S/c22-16(18-5-9-21-7-1-2-8-21)12-3-4-13-14(11-12)23-20-15(13)17-19-6-10-24-17/h3-4,6,10-11H,1-2,5,7-9H2,(H,18,22)
InChIKeySNTZWGDVZZCAQU-UHFFFAOYSA-N
XLogP2.78
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-1-ylethyl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide?
The IUPAC name of N-(2-pyrrolidin-1-ylethyl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide (CID 97407388) is N-(2-pyrrolidin-1-ylethyl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide.
What is the SMILES notation for N-(2-pyrrolidin-1-ylethyl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide?
The canonical SMILES for N-(2-pyrrolidin-1-ylethyl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide is O=C(NCCN1CCCC1)c1ccc2c(-c3nccs3)noc2c1.
What is the InChIKey of N-(2-pyrrolidin-1-ylethyl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide?
The InChIKey is SNTZWGDVZZCAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c22-16(18-5-9-21-7-1-2-8-21)12-3-4-13-14(11-12)23-20-15(13)17-19-6-10-24-17/h3-4,6,10-11H,1-2,5,7-9H2,(H,18,22).
What are the key properties of N-(2-pyrrolidin-1-ylethyl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide?
N-(2-pyrrolidin-1-ylethyl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-1-ylethyl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-6-carboxamide is sourced from PubChem (CID 97407388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).