(E)-3-[(Z)-but-2-en-2-yl]sulfanyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]prop-2-enamide

C20H27N5OS — CID 53377977

IUPAC(E)-3-[(Z)-but-2-en-2-yl]sulfanyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]prop-2-enamide
SMILESC/C=C(/C)S/C=C/C(=O)N[C@H](c1cn(C2(C#N)CC2)nn1)C1CCCCC1
InChIInChI=1S/C20H27N5OS/c1-3-15(2)27-12-9-18(26)22-19(16-7-5-4-6-8-16)17-13-25(24-23-17)20(14-21)10-11-20/h3,9,12-13,16,19H,4-8,10-11H2,1-2H3,(H,22,26)/b12-9+,15-3-/t19-/m0/s1
InChIKeyXXNFSIVCAGVDCC-KJKHHOSMSA-N
MW385.54 g/mol
LogP4.20
Rot. Bonds7

About (E)-3-[(Z)-but-2-en-2-yl]sulfanyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]prop-2-enamide

(E)-3-[(Z)-but-2-en-2-yl]sulfanyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]prop-2-enamide (PubChem CID 53377977) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is (E)-3-[(Z)-but-2-en-2-yl]sulfanyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(Z)-but-2-en-2-yl]sulfanyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]prop-2-enamide
PubChem CID53377977
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC Name(E)-3-[(Z)-but-2-en-2-yl]sulfanyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]prop-2-enamide
SMILESC/C=C(/C)S/C=C/C(=O)N[C@H](c1cn(C2(C#N)CC2)nn1)C1CCCCC1
InChIInChI=1S/C20H27N5OS/c1-3-15(2)27-12-9-18(26)22-19(16-7-5-4-6-8-16)17-13-25(24-23-17)20(14-21)10-11-20/h3,9,12-13,16,19H,4-8,10-11H2,1-2H3,(H,22,26)/b12-9+,15-3-/t19-/m0/s1
InChIKeyXXNFSIVCAGVDCC-KJKHHOSMSA-N
XLogP4.20
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(Z)-but-2-en-2-yl]sulfanyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]prop-2-enamide?
The IUPAC name of (E)-3-[(Z)-but-2-en-2-yl]sulfanyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]prop-2-enamide (CID 53377977) is (E)-3-[(Z)-but-2-en-2-yl]sulfanyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[(Z)-but-2-en-2-yl]sulfanyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[(Z)-but-2-en-2-yl]sulfanyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]prop-2-enamide is C/C=C(/C)S/C=C/C(=O)N[C@H](c1cn(C2(C#N)CC2)nn1)C1CCCCC1.
What is the InChIKey of (E)-3-[(Z)-but-2-en-2-yl]sulfanyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]prop-2-enamide?
The InChIKey is XXNFSIVCAGVDCC-KJKHHOSMSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-3-15(2)27-12-9-18(26)22-19(16-7-5-4-6-8-16)17-13-25(24-23-17)20(14-21)10-11-20/h3,9,12-13,16,19H,4-8,10-11H2,1-2H3,(H,22,26)/b12-9+,15-3-/t19-/m0/s1.
What are the key properties of (E)-3-[(Z)-but-2-en-2-yl]sulfanyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]prop-2-enamide?
(E)-3-[(Z)-but-2-en-2-yl]sulfanyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]prop-2-enamide has a molecular weight of 385.54 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(Z)-but-2-en-2-yl]sulfanyl-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]prop-2-enamide is sourced from PubChem (CID 53377977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).