(2S)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide

C18H21N5O2S — CID 52514493

IUPAC(2S)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCC(C)[C@H](Sc1nncn1Cc1ccco1)C(=O)NCc1cccnc1
InChIInChI=1S/C18H21N5O2S/c1-13(2)16(17(24)20-10-14-5-3-7-19-9-14)26-18-22-21-12-23(18)11-15-6-4-8-25-15/h3-9,12-13,16H,10-11H2,1-2H3,(H,20,24)/t16-/m0/s1
InChIKeyNECZOAGBJFCUSN-INIZCTEOSA-N
MW371.47 g/mol
LogP2.75
Rot. Bonds8

About (2S)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide

(2S)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 52514493) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is (2S)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
PubChem CID52514493
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name(2S)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCC(C)[C@H](Sc1nncn1Cc1ccco1)C(=O)NCc1cccnc1
InChIInChI=1S/C18H21N5O2S/c1-13(2)16(17(24)20-10-14-5-3-7-19-9-14)26-18-22-21-12-23(18)11-15-6-4-8-25-15/h3-9,12-13,16H,10-11H2,1-2H3,(H,20,24)/t16-/m0/s1
InChIKeyNECZOAGBJFCUSN-INIZCTEOSA-N
XLogP2.75
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide with MolForge

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Related Compounds

(2R)-3-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
CID 94341800
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 51300461
3-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
CID 51127867
2-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 51097965
(2R)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 51645623
3-methyl-2-(1-phenyltetrazol-5-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 47083681
(2R)-3-methyl-2-(1-phenyltetrazol-5-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 52510727
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 51097969
3-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
CID 51097964
(2R)-3-methyl-2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 52518088
(2R)-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 52508769
(2S)-2-[(3-chloro-2-pyridinyl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 94799215

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of (2S)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide (CID 52514493) is (2S)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for (2S)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for (2S)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide is CC(C)[C@H](Sc1nncn1Cc1ccco1)C(=O)NCc1cccnc1.
What is the InChIKey of (2S)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is NECZOAGBJFCUSN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-13(2)16(17(24)20-10-14-5-3-7-19-9-14)26-18-22-21-12-23(18)11-15-6-4-8-25-15/h3-9,12-13,16H,10-11H2,1-2H3,(H,20,24)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide?
(2S)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 371.47 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 52514493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).