(2S)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide

C16H17N5O2S2 — CID 40958668

IUPAC(2S)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
SMILESC=CCn1c(S[C@@H](CC)C(=O)Nc2nccs2)nnc1-c1ccco1
InChIInChI=1S/C16H17N5O2S2/c1-3-8-21-13(11-6-5-9-23-11)19-20-16(21)25-12(4-2)14(22)18-15-17-7-10-24-15/h3,5-7,9-10,12H,1,4,8H2,2H3,(H,17,18,22)/t12-/m0/s1
InChIKeySMLRLIFJCQSMII-LBPRGKRZSA-N
MW375.48 g/mol
LogP3.69
Rot. Bonds8

About (2S)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide

(2S)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide (PubChem CID 40958668) has the molecular formula C16H17N5O2S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is (2S)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
PubChem CID40958668
Molecular FormulaC16H17N5O2S2
Molecular Weight375.48 g/mol
Exact Mass375.08
IUPAC Name(2S)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
SMILESC=CCn1c(S[C@@H](CC)C(=O)Nc2nccs2)nnc1-c1ccco1
InChIInChI=1S/C16H17N5O2S2/c1-3-8-21-13(11-6-5-9-23-11)19-20-16(21)25-12(4-2)14(22)18-15-17-7-10-24-15/h3,5-7,9-10,12H,1,4,8H2,2H3,(H,17,18,22)/t12-/m0/s1
InChIKeySMLRLIFJCQSMII-LBPRGKRZSA-N
XLogP3.69
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide with MolForge

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Related Compounds

(2R)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 7268679
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 51288440
N-tert-butyl-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51288438
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 46687500
methyl 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19724314
(2S)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
CID 39819198
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 46670724
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
CID 46670899
4-methyl-N-[4-[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 11841969
N-(2,5-difluorophenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46670580
N-(2,5-dichlorophenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55481184
(2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 8990507

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide?
The IUPAC name of (2S)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide (CID 40958668) is (2S)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for (2S)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide?
The canonical SMILES for (2S)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide is C=CCn1c(S[C@@H](CC)C(=O)Nc2nccs2)nnc1-c1ccco1.
What is the InChIKey of (2S)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide?
The InChIKey is SMLRLIFJCQSMII-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N5O2S2/c1-3-8-21-13(11-6-5-9-23-11)19-20-16(21)25-12(4-2)14(22)18-15-17-7-10-24-15/h3,5-7,9-10,12H,1,4,8H2,2H3,(H,17,18,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide?
(2S)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide has a molecular weight of 375.48 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 40958668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).