(Z)-4-[(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfinyl-3,5-dihydro-2H-1,4-diazepin-7-yl]-2-methylidenebut-3-enenitrile;ethane

C27H31N5OS2 — CID 143378638

IUPAC(Z)-4-[(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfinyl-3,5-dihydro-2H-1,4-diazepin-7-yl]-2-methylidenebut-3-enenitrile;ethane
SMILESC=C(C#N)/C=C\C1=CCN(S(=O)c2cccs2)[C@H](Cc2ccccc2)CN1Cc1cnc[nH]1.CC
InChIInChI=1S/C25H25N5OS2.C2H6/c1-20(15-26)9-10-23-11-12-30(33(31)25-8-5-13-32-25)24(14-21-6-3-2-4-7-21)18-29(23)17-22-16-27-19-28-22;1-2/h2-11,13,16,19,24H,1,12,14,17-18H2,(H,27,28);1-2H3/b10-9-;/t24-,33?;/m1./s1
InChIKeyYDEDQONCZNYSRY-KBGXPIDUSA-N
MW505.71 g/mol
LogP5.47
Rot. Bonds8

About (Z)-4-[(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfinyl-3,5-dihydro-2H-1,4-diazepin-7-yl]-2-methylidenebut-3-enenitrile;ethane

(Z)-4-[(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfinyl-3,5-dihydro-2H-1,4-diazepin-7-yl]-2-methylidenebut-3-enenitrile;ethane (PubChem CID 143378638) has the molecular formula C27H31N5OS2 and a molecular weight of 505.71 g/mol. Its IUPAC name is (Z)-4-[(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfinyl-3,5-dihydro-2H-1,4-diazepin-7-yl]-2-methylidenebut-3-enenitrile;ethane.

Molecular Properties

Compound Name(Z)-4-[(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfinyl-3,5-dihydro-2H-1,4-diazepin-7-yl]-2-methylidenebut-3-enenitrile;ethane
PubChem CID143378638
Molecular FormulaC27H31N5OS2
Molecular Weight505.71 g/mol
Exact Mass505.20
IUPAC Name(Z)-4-[(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfinyl-3,5-dihydro-2H-1,4-diazepin-7-yl]-2-methylidenebut-3-enenitrile;ethane
SMILESC=C(C#N)/C=C\C1=CCN(S(=O)c2cccs2)[C@H](Cc2ccccc2)CN1Cc1cnc[nH]1.CC
InChIInChI=1S/C25H25N5OS2.C2H6/c1-20(15-26)9-10-23-11-12-30(33(31)25-8-5-13-32-25)24(14-21-6-3-2-4-7-21)18-29(23)17-22-16-27-19-28-22;1-2/h2-11,13,16,19,24H,1,12,14,17-18H2,(H,27,28);1-2H3/b10-9-;/t24-,33?;/m1./s1
InChIKeyYDEDQONCZNYSRY-KBGXPIDUSA-N
XLogP5.47
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.71
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-4-[(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfinyl-3,5-dihydro-2H-1,4-diazepin-7-yl]-2-methylidenebut-3-enenitrile;ethane with MolForge

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Launch Full Analysis

Related Compounds

Bms-214662
CID 448545
1-((1H-Imidazol-5-yl)methyl)-3-benzyl-4-(thiophen-2-ylsulfonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile
CID 9935276
1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 11605384
N-benzyl-N-(2-((4-cyanophenyl)((1-methyl-1H-imidazol-5-yl)methyl)amino)ethyl)thiophene-2-sulfonamide
CID 16086171
(3S)-3-benzyl-1-(1H-imidazol-2-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 90665658
BMS-214662 hydrochloride
CID 44189294
N-(cyclohexylmethyl)-N-(1H-imidazol-5-ylmethyl)-4-thiophen-3-ylbenzenesulfonamide
CID 44325325
N-benzyl-N-[2-[N-(1H-imidazol-5-ylmethyl)anilino]ethyl]thiophene-2-sulfonamide
CID 44416169
N-benzyl-1-(4-methyl-1H-imidazol-5-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 46999790
(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-2,3-dihydroquinoxaline-6-carbonitrile
CID 129630830
(1H-imidazol-4-ylmethyl)isobutyl[(3-methyl-2-thienyl)methyl]amine
CID 46985577
(3S)-3-(5-phenyl-1H-imidazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine
CID 164640435

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfinyl-3,5-dihydro-2H-1,4-diazepin-7-yl]-2-methylidenebut-3-enenitrile;ethane?
The IUPAC name of (Z)-4-[(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfinyl-3,5-dihydro-2H-1,4-diazepin-7-yl]-2-methylidenebut-3-enenitrile;ethane (CID 143378638) is (Z)-4-[(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfinyl-3,5-dihydro-2H-1,4-diazepin-7-yl]-2-methylidenebut-3-enenitrile;ethane.
What is the SMILES notation for (Z)-4-[(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfinyl-3,5-dihydro-2H-1,4-diazepin-7-yl]-2-methylidenebut-3-enenitrile;ethane?
The canonical SMILES for (Z)-4-[(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfinyl-3,5-dihydro-2H-1,4-diazepin-7-yl]-2-methylidenebut-3-enenitrile;ethane is C=C(C#N)/C=C\C1=CCN(S(=O)c2cccs2)[C@H](Cc2ccccc2)CN1Cc1cnc[nH]1.CC.
What is the InChIKey of (Z)-4-[(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfinyl-3,5-dihydro-2H-1,4-diazepin-7-yl]-2-methylidenebut-3-enenitrile;ethane?
The InChIKey is YDEDQONCZNYSRY-KBGXPIDUSA-N. The full InChI is InChI=1S/C25H25N5OS2.C2H6/c1-20(15-26)9-10-23-11-12-30(33(31)25-8-5-13-32-25)24(14-21-6-3-2-4-7-21)18-29(23)17-22-16-27-19-28-22;1-2/h2-11,13,16,19,24H,1,12,14,17-18H2,(H,27,28);1-2H3/b10-9-;/t24-,33?;/m1./s1.
What are the key properties of (Z)-4-[(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfinyl-3,5-dihydro-2H-1,4-diazepin-7-yl]-2-methylidenebut-3-enenitrile;ethane?
(Z)-4-[(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfinyl-3,5-dihydro-2H-1,4-diazepin-7-yl]-2-methylidenebut-3-enenitrile;ethane has a molecular weight of 505.71 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfinyl-3,5-dihydro-2H-1,4-diazepin-7-yl]-2-methylidenebut-3-enenitrile;ethane is sourced from PubChem (CID 143378638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).