(2R)-2-[[(2R,6R)-2,6-dimethyloxan-4-yl]amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide

C18H25N5O2 — CID 98876209

IUPAC(2R)-2-[[(2R,6R)-2,6-dimethyloxan-4-yl]amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
SMILESC[C@@H]1CC(N[C@H](C)C(=O)Nc2ccc(-n3cncn3)cc2)C[C@@H](C)O1
InChIInChI=1S/C18H25N5O2/c1-12-8-16(9-13(2)25-12)21-14(3)18(24)22-15-4-6-17(7-5-15)23-11-19-10-20-23/h4-7,10-14,16,21H,8-9H2,1-3H3,(H,22,24)/t12-,13-,14-/m1/s1
InChIKeyBGPVBPATGMFAIC-MGPQQGTHSA-N
MW343.43 g/mol
LogP2.14
Rot. Bonds5

About (2R)-2-[[(2R,6R)-2,6-dimethyloxan-4-yl]amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide

(2R)-2-[[(2R,6R)-2,6-dimethyloxan-4-yl]amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide (PubChem CID 98876209) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2R)-2-[[(2R,6R)-2,6-dimethyloxan-4-yl]amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[(2R,6R)-2,6-dimethyloxan-4-yl]amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
PubChem CID98876209
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(2R)-2-[[(2R,6R)-2,6-dimethyloxan-4-yl]amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
SMILESC[C@@H]1CC(N[C@H](C)C(=O)Nc2ccc(-n3cncn3)cc2)C[C@@H](C)O1
InChIInChI=1S/C18H25N5O2/c1-12-8-16(9-13(2)25-12)21-14(3)18(24)22-15-4-6-17(7-5-15)23-11-19-10-20-23/h4-7,10-14,16,21H,8-9H2,1-3H3,(H,22,24)/t12-,13-,14-/m1/s1
InChIKeyBGPVBPATGMFAIC-MGPQQGTHSA-N
XLogP2.14
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 47303590
(2R)-2-[[(2R)-2-phenylpropyl]amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 100686756
(2S)-2-amino-N-[4-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 79024180
[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
CID 66927702
2-(4-methylphenoxy)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 134040349
2-bromo-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 63680079
N-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 39651009
2-methylsulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 47156538
N-[1-oxo-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
CID 167859068
2-(4-phenylphenoxy)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 55608786
2-(cyclopropylamino)-N-(4-methylphenyl)propanamide
CID 60638669
(2S)-2-(cyclohexylamino)-N-(4-morpholin-4-ylphenyl)propanamide
CID 7928372

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R,6R)-2,6-dimethyloxan-4-yl]amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide?
The IUPAC name of (2R)-2-[[(2R,6R)-2,6-dimethyloxan-4-yl]amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide (CID 98876209) is (2R)-2-[[(2R,6R)-2,6-dimethyloxan-4-yl]amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-[[(2R,6R)-2,6-dimethyloxan-4-yl]amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide?
The canonical SMILES for (2R)-2-[[(2R,6R)-2,6-dimethyloxan-4-yl]amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide is C[C@@H]1CC(N[C@H](C)C(=O)Nc2ccc(-n3cncn3)cc2)C[C@@H](C)O1.
What is the InChIKey of (2R)-2-[[(2R,6R)-2,6-dimethyloxan-4-yl]amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide?
The InChIKey is BGPVBPATGMFAIC-MGPQQGTHSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-12-8-16(9-13(2)25-12)21-14(3)18(24)22-15-4-6-17(7-5-15)23-11-19-10-20-23/h4-7,10-14,16,21H,8-9H2,1-3H3,(H,22,24)/t12-,13-,14-/m1/s1.
What are the key properties of (2R)-2-[[(2R,6R)-2,6-dimethyloxan-4-yl]amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide?
(2R)-2-[[(2R,6R)-2,6-dimethyloxan-4-yl]amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide has a molecular weight of 343.43 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R,6R)-2,6-dimethyloxan-4-yl]amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide is sourced from PubChem (CID 98876209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).