N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide

C15H15N5O2S — CID 118741066

IUPACN-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCC1Cn2nnc(-c3ccsc3)c2CO1)c1ccc[nH]1
InChIInChI=1S/C15H15N5O2S/c21-15(12-2-1-4-16-12)17-6-11-7-20-13(8-22-11)14(18-19-20)10-3-5-23-9-10/h1-5,9,11,16H,6-8H2,(H,17,21)
InChIKeySWLQDAPZCKFQHZ-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.66
Rot. Bonds4

About N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide

N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 118741066) has the molecular formula C15H15N5O2S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide
PubChem CID118741066
Molecular FormulaC15H15N5O2S
Molecular Weight329.38 g/mol
Exact Mass329.09
IUPAC NameN-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCC1Cn2nnc(-c3ccsc3)c2CO1)c1ccc[nH]1
InChIInChI=1S/C15H15N5O2S/c21-15(12-2-1-4-16-12)17-6-11-7-20-13(8-22-11)14(18-19-20)10-3-5-23-9-10/h1-5,9,11,16H,6-8H2,(H,17,21)
InChIKeySWLQDAPZCKFQHZ-UHFFFAOYSA-N
XLogP1.66
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide (CID 118741066) is N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide is O=C(NCC1Cn2nnc(-c3ccsc3)c2CO1)c1ccc[nH]1.
What is the InChIKey of N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is SWLQDAPZCKFQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c21-15(12-2-1-4-16-12)17-6-11-7-20-13(8-22-11)14(18-19-20)10-3-5-23-9-10/h1-5,9,11,16H,6-8H2,(H,17,21).
What are the key properties of N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide?
N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 329.38 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 118741066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).