N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C18H18N4O2S — CID 91787820

IUPACN-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(NCCc1csc(-c2ccncc2)n1)c1noc2c1CCCC2
InChIInChI=1S/C18H18N4O2S/c23-17(16-14-3-1-2-4-15(14)24-22-16)20-10-7-13-11-25-18(21-13)12-5-8-19-9-6-12/h5-6,8-9,11H,1-4,7,10H2,(H,20,23)
InChIKeyGHZSJOWSPLLEDC-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.04
Rot. Bonds5

About N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 91787820) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID91787820
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(NCCc1csc(-c2ccncc2)n1)c1noc2c1CCCC2
InChIInChI=1S/C18H18N4O2S/c23-17(16-14-3-1-2-4-15(14)24-22-16)20-10-7-13-11-25-18(21-13)12-5-8-19-9-6-12/h5-6,8-9,11H,1-4,7,10H2,(H,20,23)
InChIKeyGHZSJOWSPLLEDC-UHFFFAOYSA-N
XLogP3.04
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
CID 122131376
N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110285051
6-oxo-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-1H-pyridine-3-carboxamide
CID 110625021
5-cyclopropyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 122558799
4-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7287432
3-phenyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]propanamide
CID 112500664
3,4-dimethyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7287435
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]thiophene-2-carboxamide
CID 5310230
1-(4-chlorophenyl)-3-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]urea
CID 110285049
3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 110675529
2-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 35344742
2-[(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 120527074

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 91787820) is N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is O=C(NCCc1csc(-c2ccncc2)n1)c1noc2c1CCCC2.
What is the InChIKey of N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is GHZSJOWSPLLEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c23-17(16-14-3-1-2-4-15(14)24-22-16)20-10-7-13-11-25-18(21-13)12-5-8-19-9-6-12/h5-6,8-9,11H,1-4,7,10H2,(H,20,23).
What are the key properties of N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 354.44 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 91787820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).