5-chloro-N-[[3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide

C17H16ClN5O3S — CID 143722902

IUPAC5-chloro-N-[[3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
SMILESCN1C(=O)COc2cc(N3C=C(CNC(=O)c4ccc(Cl)s4)NN3)ccc21
InChIInChI=1S/C17H16ClN5O3S/c1-22-12-3-2-11(6-13(12)26-9-16(22)24)23-8-10(20-21-23)7-19-17(25)14-4-5-15(18)27-14/h2-6,8,20-21H,7,9H2,1H3,(H,19,25)
InChIKeyGYCIUEAFDUJTNF-UHFFFAOYSA-N
MW405.87 g/mol
LogP1.86
Rot. Bonds4

About 5-chloro-N-[[3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide (PubChem CID 143722902) has the molecular formula C17H16ClN5O3S and a molecular weight of 405.87 g/mol. Its IUPAC name is 5-chloro-N-[[3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
PubChem CID143722902
Molecular FormulaC17H16ClN5O3S
Molecular Weight405.87 g/mol
Exact Mass405.07
IUPAC Name5-chloro-N-[[3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
SMILESCN1C(=O)COc2cc(N3C=C(CNC(=O)c4ccc(Cl)s4)NN3)ccc21
InChIInChI=1S/C17H16ClN5O3S/c1-22-12-3-2-11(6-13(12)26-9-16(22)24)23-8-10(20-21-23)7-19-17(25)14-4-5-15(18)27-14/h2-6,8,20-21H,7,9H2,1H3,(H,19,25)
InChIKeyGYCIUEAFDUJTNF-UHFFFAOYSA-N
XLogP1.86
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.87
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-N-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
CID 143722899
5-chloro-N-[[3-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
CID 143722878
N-[[3-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 143722952
5-chloro-N-[[3-[4-(2-oxo-1-pyridinyl)-2-pyridin-4-ylphenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
CID 143723164
5-chloro-N-[[3-[2-(2-fluoro-4-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
CID 143723034
N-[[(3S,3aS)-1-oxo-8-(3-oxomorpholin-4-yl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[4,3-d][1,5]benzoxazepin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 91826230
4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 116994835
N-[[2-(4-bromophenyl)-3-oxo-1H-pyrazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 91378573
5-chloro-N-[[1-oxo-7-(2-oxo-1,3-oxazolidin-3-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]thiophene-2-carboxamide
CID 123350505
N-[[7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 123278250
5-chloro-N-[[1-methyl-2-[4-(3-oxomorpholin-4-yl)phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide
CID 25099710
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
CID 125439982

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[[3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide (CID 143722902) is 5-chloro-N-[[3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide is CN1C(=O)COc2cc(N3C=C(CNC(=O)c4ccc(Cl)s4)NN3)ccc21.
What is the InChIKey of 5-chloro-N-[[3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide?
The InChIKey is GYCIUEAFDUJTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3S/c1-22-12-3-2-11(6-13(12)26-9-16(22)24)23-8-10(20-21-23)7-19-17(25)14-4-5-15(18)27-14/h2-6,8,20-21H,7,9H2,1H3,(H,19,25).
What are the key properties of 5-chloro-N-[[3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-[[3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide has a molecular weight of 405.87 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 143722902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).