N-[2-[4-[[amino-[[amino-(2-methylpiperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]ethyl]-5-(2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl)pentanamide

C26H40N8O2S — CID 154058083

IUPACN-[2-[4-[[amino-[[amino-(2-methylpiperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]ethyl]-5-(2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl)pentanamide
SMILESCC1CCCCN1C(N)=N/C(N)=N/c1ccc(CCNC(=O)CCCCC2CC3NC(=O)NC3S2)cc1
InChIInChI=1S/C26H40N8O2S/c1-17-6-4-5-15-34(17)25(28)33-24(27)30-19-11-9-18(10-12-19)13-14-29-22(35)8-3-2-7-20-16-21-23(37-20)32-26(36)31-21/h9-12,17,20-21,23H,2-8,13-16H2,1H3,(H,29,35)(H2,31,32,36)(H4,27,28,30,33)
InChIKeyMMTKVQOFKWHNFI-UHFFFAOYSA-N
MW528.73 g/mol
LogP2.55
Rot. Bonds9

About N-[2-[4-[[amino-[[amino-(2-methylpiperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]ethyl]-5-(2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl)pentanamide

N-[2-[4-[[amino-[[amino-(2-methylpiperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]ethyl]-5-(2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl)pentanamide (PubChem CID 154058083) has the molecular formula C26H40N8O2S and a molecular weight of 528.73 g/mol. Its IUPAC name is N-[2-[4-[[amino-[[amino-(2-methylpiperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]ethyl]-5-(2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl)pentanamide.

Molecular Properties

Compound NameN-[2-[4-[[amino-[[amino-(2-methylpiperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]ethyl]-5-(2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl)pentanamide
PubChem CID154058083
Molecular FormulaC26H40N8O2S
Molecular Weight528.73 g/mol
Exact Mass528.30
IUPAC NameN-[2-[4-[[amino-[[amino-(2-methylpiperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]ethyl]-5-(2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl)pentanamide
SMILESCC1CCCCN1C(N)=N/C(N)=N/c1ccc(CCNC(=O)CCCCC2CC3NC(=O)NC3S2)cc1
InChIInChI=1S/C26H40N8O2S/c1-17-6-4-5-15-34(17)25(28)33-24(27)30-19-11-9-18(10-12-19)13-14-29-22(35)8-3-2-7-20-16-21-23(37-20)32-26(36)31-21/h9-12,17,20-21,23H,2-8,13-16H2,1H3,(H,29,35)(H2,31,32,36)(H4,27,28,30,33)
InChIKeyMMTKVQOFKWHNFI-UHFFFAOYSA-N
XLogP2.55
TPSA150.23 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.73
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[2-[4-[[amino-[[amino-(2-methylpiperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]ethyl]-5-(2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl)pentanamide with MolForge

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Related Compounds

(2R,6S)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide
CID 118045643
N-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
CID 167995219
(2S,6R)-N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]-2,6-dimethylpiperidine-1-carboximidamide;hydrochloride
CID 162335340
6-acetamido-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]hexanamide
CID 47036113
N'-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-2-methylpiperidine-1-carboximidamide;hydrochloride
CID 169428657
2-[(2R)-2-methylpiperidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2698032
N-[2-[[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 171159758
2-methyl-N'-[N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
CID 142722464
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-[2-(4-hydroxyphenyl)ethyl]-5-oxopentanamide
CID 66794498
3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-N-[2-(4-hydroxyphenyl)ethyl]propanamide;hydrochloride
CID 176544879
3-(4-cyanophenyl)-N-[4-(2-methylpiperidin-1-yl)butyl]propanamide
CID 47036264
N-[4-(4-chloroanilino)-4-oxobutyl]-2-methylpiperidine-1-carboxamide
CID 60544613

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[amino-[[amino-(2-methylpiperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]ethyl]-5-(2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl)pentanamide?
The IUPAC name of N-[2-[4-[[amino-[[amino-(2-methylpiperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]ethyl]-5-(2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl)pentanamide (CID 154058083) is N-[2-[4-[[amino-[[amino-(2-methylpiperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]ethyl]-5-(2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl)pentanamide.
What is the SMILES notation for N-[2-[4-[[amino-[[amino-(2-methylpiperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]ethyl]-5-(2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl)pentanamide?
The canonical SMILES for N-[2-[4-[[amino-[[amino-(2-methylpiperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]ethyl]-5-(2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl)pentanamide is CC1CCCCN1C(N)=N/C(N)=N/c1ccc(CCNC(=O)CCCCC2CC3NC(=O)NC3S2)cc1.
What is the InChIKey of N-[2-[4-[[amino-[[amino-(2-methylpiperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]ethyl]-5-(2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl)pentanamide?
The InChIKey is MMTKVQOFKWHNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N8O2S/c1-17-6-4-5-15-34(17)25(28)33-24(27)30-19-11-9-18(10-12-19)13-14-29-22(35)8-3-2-7-20-16-21-23(37-20)32-26(36)31-21/h9-12,17,20-21,23H,2-8,13-16H2,1H3,(H,29,35)(H2,31,32,36)(H4,27,28,30,33).
What are the key properties of N-[2-[4-[[amino-[[amino-(2-methylpiperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]ethyl]-5-(2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl)pentanamide?
N-[2-[4-[[amino-[[amino-(2-methylpiperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]ethyl]-5-(2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl)pentanamide has a molecular weight of 528.73 g/mol, XLogP of 2.55, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[amino-[[amino-(2-methylpiperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]ethyl]-5-(2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl)pentanamide is sourced from PubChem (CID 154058083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).