3-amino-5-[(Z)-2-aminobut-1-enyl]imino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-4-methylidenethiophene-2-carboxamide

C24H32N6OS — CID 155467851

IUPAC3-amino-5-[(Z)-2-aminobut-1-enyl]imino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-4-methylidenethiophene-2-carboxamide
SMILESC=C1C(N)=C(C(=O)NCCc2ccc(N3CC4CCC(C3)N4)cc2)S/C1=N\C=C(/N)CC
InChIInChI=1S/C24H32N6OS/c1-3-17(25)12-28-24-15(2)21(26)22(32-24)23(31)27-11-10-16-4-8-20(9-5-16)30-13-18-6-7-19(14-30)29-18/h4-5,8-9,12,18-19,29H,2-3,6-7,10-11,13-14,25-26H2,1H3,(H,27,31)/b17-12-,28-24-
InChIKeyKJYJEGPPBQKHPU-NCUOHYRSSA-N
MW452.63 g/mol
LogP2.37
Rot. Bonds7

About 3-amino-5-[(Z)-2-aminobut-1-enyl]imino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-4-methylidenethiophene-2-carboxamide

3-amino-5-[(Z)-2-aminobut-1-enyl]imino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-4-methylidenethiophene-2-carboxamide (PubChem CID 155467851) has the molecular formula C24H32N6OS and a molecular weight of 452.63 g/mol. Its IUPAC name is 3-amino-5-[(Z)-2-aminobut-1-enyl]imino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-4-methylidenethiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-[(Z)-2-aminobut-1-enyl]imino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-4-methylidenethiophene-2-carboxamide
PubChem CID155467851
Molecular FormulaC24H32N6OS
Molecular Weight452.63 g/mol
Exact Mass452.24
IUPAC Name3-amino-5-[(Z)-2-aminobut-1-enyl]imino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-4-methylidenethiophene-2-carboxamide
SMILESC=C1C(N)=C(C(=O)NCCc2ccc(N3CC4CCC(C3)N4)cc2)S/C1=N\C=C(/N)CC
InChIInChI=1S/C24H32N6OS/c1-3-17(25)12-28-24-15(2)21(26)22(32-24)23(31)27-11-10-16-4-8-20(9-5-16)30-13-18-6-7-19(14-30)29-18/h4-5,8-9,12,18-19,29H,2-3,6-7,10-11,13-14,25-26H2,1H3,(H,27,31)/b17-12-,28-24-
InChIKeyKJYJEGPPBQKHPU-NCUOHYRSSA-N
XLogP2.37
TPSA108.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-acetyl-3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]thieno[2,3-b]pyrrole-4-carboxamide
CID 177260670
N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-3-ethyl-2-methyl-7-(methylamino)thieno[2,3-b]pyrazine-6-carboxamide
CID 155277588
N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
CID 164809933
4-acetyl-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]pyrrolo[2,3-d][1,2]oxazole-6-carboxamide
CID 177260563
N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]ethyl]-7-ethyl-4-(methylamino)pyrrolo[2,3-c]pyridazine-3-carboxamide
CID 177269656
N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethyl]-2-methyl-5-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 168959020
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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(Z)-2-aminobut-1-enyl]imino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-4-methylidenethiophene-2-carboxamide?
The IUPAC name of 3-amino-5-[(Z)-2-aminobut-1-enyl]imino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-4-methylidenethiophene-2-carboxamide (CID 155467851) is 3-amino-5-[(Z)-2-aminobut-1-enyl]imino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-4-methylidenethiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-[(Z)-2-aminobut-1-enyl]imino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-4-methylidenethiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-[(Z)-2-aminobut-1-enyl]imino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-4-methylidenethiophene-2-carboxamide is C=C1C(N)=C(C(=O)NCCc2ccc(N3CC4CCC(C3)N4)cc2)S/C1=N\C=C(/N)CC.
What is the InChIKey of 3-amino-5-[(Z)-2-aminobut-1-enyl]imino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-4-methylidenethiophene-2-carboxamide?
The InChIKey is KJYJEGPPBQKHPU-NCUOHYRSSA-N. The full InChI is InChI=1S/C24H32N6OS/c1-3-17(25)12-28-24-15(2)21(26)22(32-24)23(31)27-11-10-16-4-8-20(9-5-16)30-13-18-6-7-19(14-30)29-18/h4-5,8-9,12,18-19,29H,2-3,6-7,10-11,13-14,25-26H2,1H3,(H,27,31)/b17-12-,28-24-.
What are the key properties of 3-amino-5-[(Z)-2-aminobut-1-enyl]imino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-4-methylidenethiophene-2-carboxamide?
3-amino-5-[(Z)-2-aminobut-1-enyl]imino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-4-methylidenethiophene-2-carboxamide has a molecular weight of 452.63 g/mol, XLogP of 2.37, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(Z)-2-aminobut-1-enyl]imino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-4-methylidenethiophene-2-carboxamide is sourced from PubChem (CID 155467851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).