(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide

C24H24N4OS — CID 21382839

IUPAC(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(N2CCCCC2)cc1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C24H24N4OS/c25-15-18(14-17-8-10-19(11-9-17)28-12-4-1-5-13-28)23(29)27-24-21(16-26)20-6-2-3-7-22(20)30-24/h8-11,14H,1-7,12-13H2,(H,27,29)/b18-14-
InChIKeyRVXYQPRWCPLYPW-JXAWBTAJSA-N
MW416.55 g/mol
LogP5.03
Rot. Bonds4

About (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide

(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide (PubChem CID 21382839) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
PubChem CID21382839
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(N2CCCCC2)cc1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C24H24N4OS/c25-15-18(14-17-8-10-19(11-9-17)28-12-4-1-5-13-28)23(29)27-24-21(16-26)20-6-2-3-7-22(20)30-24/h8-11,14H,1-7,12-13H2,(H,27,29)/b18-14-
InChIKeyRVXYQPRWCPLYPW-JXAWBTAJSA-N
XLogP5.03
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 171905472
3-[2-(azepan-1-yl)-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 4216074
(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide
CID 21382822
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,3-dichlorophenyl)prop-2-enamide
CID 6151888
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 21382690
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enamide
CID 6057873
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enamide
CID 21382644
(E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 1185360
(E)-3-(5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 21382552
N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,3-diphenylprop-2-enamide
CID 4134329
(E)-3-(4-chlorophenyl)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 6259379
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide (CID 21382839) is (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide is N#C/C(=C/c1ccc(N2CCCCC2)cc1)C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
The InChIKey is RVXYQPRWCPLYPW-JXAWBTAJSA-N. The full InChI is InChI=1S/C24H24N4OS/c25-15-18(14-17-8-10-19(11-9-17)28-12-4-1-5-13-28)23(29)27-24-21(16-26)20-6-2-3-7-22(20)30-24/h8-11,14H,1-7,12-13H2,(H,27,29)/b18-14-.
What are the key properties of (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide has a molecular weight of 416.55 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 21382839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).