(Z)-N-benzyl-2-cyano-4-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enamide

C20H23N5O2S2 — CID 54680624

IUPAC(Z)-N-benzyl-2-cyano-4-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enamide
SMILESN#C/C(C(=O)NCc1ccccc1)=C(/O)CSc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C20H23N5O2S2/c21-11-16(18(27)22-12-14-7-3-1-4-8-14)17(26)13-28-20-25-24-19(29-20)23-15-9-5-2-6-10-15/h1,3-4,7-8,15,26H,2,5-6,9-10,12-13H2,(H,22,27)(H,23,24)/b17-16-
InChIKeyFQNJRVOOKZHOGW-MSUUIHNZSA-N
MW429.57 g/mol
LogP4.03
Rot. Bonds8

About (Z)-N-benzyl-2-cyano-4-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enamide

(Z)-N-benzyl-2-cyano-4-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enamide (PubChem CID 54680624) has the molecular formula C20H23N5O2S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is (Z)-N-benzyl-2-cyano-4-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-2-cyano-4-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enamide
PubChem CID54680624
Molecular FormulaC20H23N5O2S2
Molecular Weight429.57 g/mol
Exact Mass429.13
IUPAC Name(Z)-N-benzyl-2-cyano-4-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enamide
SMILESN#C/C(C(=O)NCc1ccccc1)=C(/O)CSc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C20H23N5O2S2/c21-11-16(18(27)22-12-14-7-3-1-4-8-14)17(26)13-28-20-25-24-19(29-20)23-15-9-5-2-6-10-15/h1,3-4,7-8,15,26H,2,5-6,9-10,12-13H2,(H,22,27)(H,23,24)/b17-16-
InChIKeyFQNJRVOOKZHOGW-MSUUIHNZSA-N
XLogP4.03
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-2-cyano-4-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enamide?
The IUPAC name of (Z)-N-benzyl-2-cyano-4-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enamide (CID 54680624) is (Z)-N-benzyl-2-cyano-4-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-2-cyano-4-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enamide?
The canonical SMILES for (Z)-N-benzyl-2-cyano-4-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enamide is N#C/C(C(=O)NCc1ccccc1)=C(/O)CSc1nnc(NC2CCCCC2)s1.
What is the InChIKey of (Z)-N-benzyl-2-cyano-4-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enamide?
The InChIKey is FQNJRVOOKZHOGW-MSUUIHNZSA-N. The full InChI is InChI=1S/C20H23N5O2S2/c21-11-16(18(27)22-12-14-7-3-1-4-8-14)17(26)13-28-20-25-24-19(29-20)23-15-9-5-2-6-10-15/h1,3-4,7-8,15,26H,2,5-6,9-10,12-13H2,(H,22,27)(H,23,24)/b17-16-.
What are the key properties of (Z)-N-benzyl-2-cyano-4-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enamide?
(Z)-N-benzyl-2-cyano-4-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enamide has a molecular weight of 429.57 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-2-cyano-4-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enamide is sourced from PubChem (CID 54680624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).