(2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide

C25H28N4O2S — CID 41105471

IUPAC(2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
SMILESCc1ccc(-c2nnc(S[C@H](C)C(=O)NC[C@H]3CCCO3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H28N4O2S/c1-16-6-10-19(11-7-16)22-23(20-12-8-17(2)9-13-20)28-29-25(27-22)32-18(3)24(30)26-15-21-5-4-14-31-21/h6-13,18,21H,4-5,14-15H2,1-3H3,(H,26,30)/t18-,21-/m1/s1
InChIKeyRNSSLXLVIQPNDP-WIYYLYMNSA-N
MW448.59 g/mol
LogP4.60
Rot. Bonds7

About (2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide

(2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide (PubChem CID 41105471) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is (2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
PubChem CID41105471
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name(2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
SMILESCc1ccc(-c2nnc(S[C@H](C)C(=O)NC[C@H]3CCCO3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H28N4O2S/c1-16-6-10-19(11-7-16)22-23(20-12-8-17(2)9-13-20)28-29-25(27-22)32-18(3)24(30)26-15-21-5-4-14-31-21/h6-13,18,21H,4-5,14-15H2,1-3H3,(H,26,30)/t18-,21-/m1/s1
InChIKeyRNSSLXLVIQPNDP-WIYYLYMNSA-N
XLogP4.60
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide with MolForge

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Related Compounds

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 18201879
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 17396987
(2S)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 9267993
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8019525
(2R)-2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 124568214
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40798897
N-(oxolan-2-ylmethyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 18078012
(2R)-2-(4-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 837819
(2R)-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 41176307
(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 41105174
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 18077758
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 99951069

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The IUPAC name of (2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide (CID 41105471) is (2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide.
What is the SMILES notation for (2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The canonical SMILES for (2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide is Cc1ccc(-c2nnc(S[C@H](C)C(=O)NC[C@H]3CCCO3)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of (2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The InChIKey is RNSSLXLVIQPNDP-WIYYLYMNSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-16-6-10-19(11-7-16)22-23(20-12-8-17(2)9-13-20)28-29-25(27-22)32-18(3)24(30)26-15-21-5-4-14-31-21/h6-13,18,21H,4-5,14-15H2,1-3H3,(H,26,30)/t18-,21-/m1/s1.
What are the key properties of (2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
(2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide has a molecular weight of 448.59 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 41105471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).