2-amino-1-[4-[(3E)-3-[(5Z)-5-(1-aminoethylidene)-2-butyl-1H-imidazol-4-ylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-sulfanylpropan-1-one

C23H34N6OS — CID 155696608

IUPAC2-amino-1-[4-[(3E)-3-[(5Z)-5-(1-aminoethylidene)-2-butyl-1H-imidazol-4-ylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-sulfanylpropan-1-one
SMILESC=c1ccc(N2CCN(C(=O)C(N)CS)CC2)c/c1=c1\nc(CCCC)[nH]\c1=C(\C)N
InChIInChI=1S/C23H34N6OS/c1-4-5-6-20-26-21(16(3)24)22(27-20)18-13-17(8-7-15(18)2)28-9-11-29(12-10-28)23(30)19(25)14-31/h7-8,13,19,31H,2,4-6,9-12,14,24-25H2,1,3H3,(H,26,27)/b21-16-,22-18+
InChIKeyWKBDZYPUUQFJPI-MDEJZTFRSA-N
MW442.63 g/mol
LogP0.44
Rot. Bonds6

About 2-amino-1-[4-[(3E)-3-[(5Z)-5-(1-aminoethylidene)-2-butyl-1H-imidazol-4-ylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-sulfanylpropan-1-one

2-amino-1-[4-[(3E)-3-[(5Z)-5-(1-aminoethylidene)-2-butyl-1H-imidazol-4-ylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-sulfanylpropan-1-one (PubChem CID 155696608) has the molecular formula C23H34N6OS and a molecular weight of 442.63 g/mol. Its IUPAC name is 2-amino-1-[4-[(3E)-3-[(5Z)-5-(1-aminoethylidene)-2-butyl-1H-imidazol-4-ylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-[(3E)-3-[(5Z)-5-(1-aminoethylidene)-2-butyl-1H-imidazol-4-ylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-sulfanylpropan-1-one
PubChem CID155696608
Molecular FormulaC23H34N6OS
Molecular Weight442.63 g/mol
Exact Mass442.25
IUPAC Name2-amino-1-[4-[(3E)-3-[(5Z)-5-(1-aminoethylidene)-2-butyl-1H-imidazol-4-ylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-sulfanylpropan-1-one
SMILESC=c1ccc(N2CCN(C(=O)C(N)CS)CC2)c/c1=c1\nc(CCCC)[nH]\c1=C(\C)N
InChIInChI=1S/C23H34N6OS/c1-4-5-6-20-26-21(16(3)24)22(27-20)18-13-17(8-7-15(18)2)28-9-11-29(12-10-28)23(30)19(25)14-31/h7-8,13,19,31H,2,4-6,9-12,14,24-25H2,1,3H3,(H,26,27)/b21-16-,22-18+
InChIKeyWKBDZYPUUQFJPI-MDEJZTFRSA-N
XLogP0.44
TPSA104.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[(3E)-3-[(5Z)-5-(1-aminoethylidene)-2-butyl-1H-imidazol-4-ylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-sulfanylpropan-1-one?
The IUPAC name of 2-amino-1-[4-[(3E)-3-[(5Z)-5-(1-aminoethylidene)-2-butyl-1H-imidazol-4-ylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-sulfanylpropan-1-one (CID 155696608) is 2-amino-1-[4-[(3E)-3-[(5Z)-5-(1-aminoethylidene)-2-butyl-1H-imidazol-4-ylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-sulfanylpropan-1-one.
What is the SMILES notation for 2-amino-1-[4-[(3E)-3-[(5Z)-5-(1-aminoethylidene)-2-butyl-1H-imidazol-4-ylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-sulfanylpropan-1-one?
The canonical SMILES for 2-amino-1-[4-[(3E)-3-[(5Z)-5-(1-aminoethylidene)-2-butyl-1H-imidazol-4-ylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-sulfanylpropan-1-one is C=c1ccc(N2CCN(C(=O)C(N)CS)CC2)c/c1=c1\nc(CCCC)[nH]\c1=C(\C)N.
What is the InChIKey of 2-amino-1-[4-[(3E)-3-[(5Z)-5-(1-aminoethylidene)-2-butyl-1H-imidazol-4-ylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-sulfanylpropan-1-one?
The InChIKey is WKBDZYPUUQFJPI-MDEJZTFRSA-N. The full InChI is InChI=1S/C23H34N6OS/c1-4-5-6-20-26-21(16(3)24)22(27-20)18-13-17(8-7-15(18)2)28-9-11-29(12-10-28)23(30)19(25)14-31/h7-8,13,19,31H,2,4-6,9-12,14,24-25H2,1,3H3,(H,26,27)/b21-16-,22-18+.
What are the key properties of 2-amino-1-[4-[(3E)-3-[(5Z)-5-(1-aminoethylidene)-2-butyl-1H-imidazol-4-ylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-sulfanylpropan-1-one?
2-amino-1-[4-[(3E)-3-[(5Z)-5-(1-aminoethylidene)-2-butyl-1H-imidazol-4-ylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-sulfanylpropan-1-one has a molecular weight of 442.63 g/mol, XLogP of 0.44, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[(3E)-3-[(5Z)-5-(1-aminoethylidene)-2-butyl-1H-imidazol-4-ylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]piperazin-1-yl]-3-sulfanylpropan-1-one is sourced from PubChem (CID 155696608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).