N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide

C19H21N5O3 — CID 170505311

IUPACN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
SMILESCc1cc(CCCc2ccccc2)oc(=O)c1C(=O)NCc1nc(N)n[nH]1
InChIInChI=1S/C19H21N5O3/c1-12-10-14(9-5-8-13-6-3-2-4-7-13)27-18(26)16(12)17(25)21-11-15-22-19(20)24-23-15/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,21,25)(H3,20,22,23,24)
InChIKeyTVDDETQAPQHHCS-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.75
Rot. Bonds7

About N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide

N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide (PubChem CID 170505311) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide.

Molecular Properties

Compound NameN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
PubChem CID170505311
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC NameN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
SMILESCc1cc(CCCc2ccccc2)oc(=O)c1C(=O)NCc1nc(N)n[nH]1
InChIInChI=1S/C19H21N5O3/c1-12-10-14(9-5-8-13-6-3-2-4-7-13)27-18(26)16(12)17(25)21-11-15-22-19(20)24-23-15/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,21,25)(H3,20,22,23,24)
InChIKeyTVDDETQAPQHHCS-UHFFFAOYSA-N
XLogP1.75
TPSA126.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-(1,2-oxazol-3-ylmethyl)-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 170511383
N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 170511764
4-methyl-2-oxo-6-(3-phenylpropyl)-N-[3-(2H-tetrazol-5-yl)propyl]pyran-3-carboxamide
CID 170502514
4-methyl-N-[2-(2-methylpropanoylamino)ethyl]-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 170502781
4-methyl-2-oxo-6-(3-phenylpropyl)-N-[2-(triazol-1-yl)ethyl]pyran-3-carboxamide
CID 170512006
N-cyclopropyl-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 169412250
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 170508998
N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 170512129
N-[3-(2-amino-2-oxoethyl)phenyl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 170502643
4-methyl-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 170508635
4-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 169411131
4-methyl-N-(2-morpholin-3-ylethyl)-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide;hydrochloride
CID 171711825

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide?
The IUPAC name of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide (CID 170505311) is N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide.
What is the SMILES notation for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide?
The canonical SMILES for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide is Cc1cc(CCCc2ccccc2)oc(=O)c1C(=O)NCc1nc(N)n[nH]1.
What is the InChIKey of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide?
The InChIKey is TVDDETQAPQHHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-12-10-14(9-5-8-13-6-3-2-4-7-13)27-18(26)16(12)17(25)21-11-15-22-19(20)24-23-15/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,21,25)(H3,20,22,23,24).
What are the key properties of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide?
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide is sourced from PubChem (CID 170505311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).