N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]piperazine-1-carbothioamide

C22H27N3OS — CID 145256006

IUPACN-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]piperazine-1-carbothioamide
SMILESC=C/C=C(\C=C)N1CCN(C(=S)N/C=C2/CCCOc3ccccc32)CC1
InChIInChI=1S/C22H27N3OS/c1-3-8-19(4-2)24-12-14-25(15-13-24)22(27)23-17-18-9-7-16-26-21-11-6-5-10-20(18)21/h3-6,8,10-11,17H,1-2,7,9,12-16H2,(H,23,27)/b18-17-,19-8+
InChIKeyOETGZJVZPKEURE-MGBZWLPISA-N
MW381.55 g/mol
LogP3.95
Rot. Bonds4

About N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]piperazine-1-carbothioamide

N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]piperazine-1-carbothioamide (PubChem CID 145256006) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]piperazine-1-carbothioamide
PubChem CID145256006
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC NameN-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]piperazine-1-carbothioamide
SMILESC=C/C=C(\C=C)N1CCN(C(=S)N/C=C2/CCCOc3ccccc32)CC1
InChIInChI=1S/C22H27N3OS/c1-3-8-19(4-2)24-12-14-25(15-13-24)22(27)23-17-18-9-7-16-26-21-11-6-5-10-20(18)21/h3-6,8,10-11,17H,1-2,7,9,12-16H2,(H,23,27)/b18-17-,19-8+
InChIKeyOETGZJVZPKEURE-MGBZWLPISA-N
XLogP3.95
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]piperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]piperazine-1-carbothioamide (CID 145256006) is N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]piperazine-1-carbothioamide is C=C/C=C(\C=C)N1CCN(C(=S)N/C=C2/CCCOc3ccccc32)CC1.
What is the InChIKey of N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]piperazine-1-carbothioamide?
The InChIKey is OETGZJVZPKEURE-MGBZWLPISA-N. The full InChI is InChI=1S/C22H27N3OS/c1-3-8-19(4-2)24-12-14-25(15-13-24)22(27)23-17-18-9-7-16-26-21-11-6-5-10-20(18)21/h3-6,8,10-11,17H,1-2,7,9,12-16H2,(H,23,27)/b18-17-,19-8+.
What are the key properties of N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]piperazine-1-carbothioamide?
N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]piperazine-1-carbothioamide has a molecular weight of 381.55 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 145256006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).