2-[4-[4-[(Z)-4-amino-3-cyano-4-sulfanylidenebut-2-en-2-yl]piperazin-1-yl]phenyl]-N,N-dimethylacetamide

C19H25N5OS — CID 87802818

IUPAC2-[4-[4-[(Z)-4-amino-3-cyano-4-sulfanylidenebut-2-en-2-yl]piperazin-1-yl]phenyl]-N,N-dimethylacetamide
SMILESC/C(=C(\C#N)C(N)=S)N1CCN(c2ccc(CC(=O)N(C)C)cc2)CC1
InChIInChI=1S/C19H25N5OS/c1-14(17(13-20)19(21)26)23-8-10-24(11-9-23)16-6-4-15(5-7-16)12-18(25)22(2)3/h4-7H,8-12H2,1-3H3,(H2,21,26)/b17-14-
InChIKeyLOHNKCHUFYWHOY-VKAVYKQESA-N
MW371.51 g/mol
LogP1.52
Rot. Bonds5

About 2-[4-[4-[(Z)-4-amino-3-cyano-4-sulfanylidenebut-2-en-2-yl]piperazin-1-yl]phenyl]-N,N-dimethylacetamide

2-[4-[4-[(Z)-4-amino-3-cyano-4-sulfanylidenebut-2-en-2-yl]piperazin-1-yl]phenyl]-N,N-dimethylacetamide (PubChem CID 87802818) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-[4-[4-[(Z)-4-amino-3-cyano-4-sulfanylidenebut-2-en-2-yl]piperazin-1-yl]phenyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[4-[(Z)-4-amino-3-cyano-4-sulfanylidenebut-2-en-2-yl]piperazin-1-yl]phenyl]-N,N-dimethylacetamide
PubChem CID87802818
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC Name2-[4-[4-[(Z)-4-amino-3-cyano-4-sulfanylidenebut-2-en-2-yl]piperazin-1-yl]phenyl]-N,N-dimethylacetamide
SMILESC/C(=C(\C#N)C(N)=S)N1CCN(c2ccc(CC(=O)N(C)C)cc2)CC1
InChIInChI=1S/C19H25N5OS/c1-14(17(13-20)19(21)26)23-8-10-24(11-9-23)16-6-4-15(5-7-16)12-18(25)22(2)3/h4-7H,8-12H2,1-3H3,(H2,21,26)/b17-14-
InChIKeyLOHNKCHUFYWHOY-VKAVYKQESA-N
XLogP1.52
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide
CID 87799095
(E)-2-cyano-3-[4-(4-methoxyphenyl)piperazin-1-yl]but-2-enethioamide
CID 87798823
(Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide;1-[4-(1,4-diazepan-1-yl)phenyl]ethanone
CID 158963666
2-[4-[4-(3-cyano-2-sulfanylidene-1H-pyridin-4-yl)piperazin-1-yl]phenyl]-N,N-dimethylacetamide
CID 87798799
tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
CID 153455090
benzyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
CID 69365153
2-cyano-3-(4-pyridin-3-yl-1,4-diazepan-1-yl)but-2-enethioamide
CID 90887678
2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid
CID 135263317
(Z)-2-cyano-3-(4-propan-2-ylpiperazin-1-yl)but-2-enethioamide
CID 86615190
ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate
CID 170190466
3-amino-4-(4-pyridin-4-yl-1,4-diazepan-1-yl)thieno[2,3-b]pyridine-2-carboxamide;(Z)-2-cyano-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)but-2-enethioamide
CID 157475799
1-[4-[4-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone
CID 43280986

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(Z)-4-amino-3-cyano-4-sulfanylidenebut-2-en-2-yl]piperazin-1-yl]phenyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[4-[(Z)-4-amino-3-cyano-4-sulfanylidenebut-2-en-2-yl]piperazin-1-yl]phenyl]-N,N-dimethylacetamide (CID 87802818) is 2-[4-[4-[(Z)-4-amino-3-cyano-4-sulfanylidenebut-2-en-2-yl]piperazin-1-yl]phenyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[4-[(Z)-4-amino-3-cyano-4-sulfanylidenebut-2-en-2-yl]piperazin-1-yl]phenyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[4-[(Z)-4-amino-3-cyano-4-sulfanylidenebut-2-en-2-yl]piperazin-1-yl]phenyl]-N,N-dimethylacetamide is C/C(=C(\C#N)C(N)=S)N1CCN(c2ccc(CC(=O)N(C)C)cc2)CC1.
What is the InChIKey of 2-[4-[4-[(Z)-4-amino-3-cyano-4-sulfanylidenebut-2-en-2-yl]piperazin-1-yl]phenyl]-N,N-dimethylacetamide?
The InChIKey is LOHNKCHUFYWHOY-VKAVYKQESA-N. The full InChI is InChI=1S/C19H25N5OS/c1-14(17(13-20)19(21)26)23-8-10-24(11-9-23)16-6-4-15(5-7-16)12-18(25)22(2)3/h4-7H,8-12H2,1-3H3,(H2,21,26)/b17-14-.
What are the key properties of 2-[4-[4-[(Z)-4-amino-3-cyano-4-sulfanylidenebut-2-en-2-yl]piperazin-1-yl]phenyl]-N,N-dimethylacetamide?
2-[4-[4-[(Z)-4-amino-3-cyano-4-sulfanylidenebut-2-en-2-yl]piperazin-1-yl]phenyl]-N,N-dimethylacetamide has a molecular weight of 371.51 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(Z)-4-amino-3-cyano-4-sulfanylidenebut-2-en-2-yl]piperazin-1-yl]phenyl]-N,N-dimethylacetamide is sourced from PubChem (CID 87802818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).