[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)methanone;formic acid

C20H25N7O3S — CID 155387423

IUPAC[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)methanone;formic acid
SMILESCC1(CN)CCN(c2nn3cc(C(=O)N4CCCc5ncccc54)nc3s2)C1.O=CO
InChIInChI=1S/C19H23N7OS.CH2O2/c1-19(11-20)6-9-24(12-19)18-23-26-10-14(22-17(26)28-18)16(27)25-8-3-4-13-15(25)5-2-7-21-13;2-1-3/h2,5,7,10H,3-4,6,8-9,11-12,20H2,1H3;1H,(H,2,3)
InChIKeyUJXAWGJTTSCPIK-UHFFFAOYSA-N
MW443.53 g/mol
LogP1.65
Rot. Bonds3

About [2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)methanone;formic acid

[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)methanone;formic acid (PubChem CID 155387423) has the molecular formula C20H25N7O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is [2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)methanone;formic acid.

Molecular Properties

Compound Name[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)methanone;formic acid
PubChem CID155387423
Molecular FormulaC20H25N7O3S
Molecular Weight443.53 g/mol
Exact Mass443.17
IUPAC Name[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)methanone;formic acid
SMILESCC1(CN)CCN(c2nn3cc(C(=O)N4CCCc5ncccc54)nc3s2)C1.O=CO
InChIInChI=1S/C19H23N7OS.CH2O2/c1-19(11-20)6-9-24(12-19)18-23-26-10-14(22-17(26)28-18)16(27)25-8-3-4-13-15(25)5-2-7-21-13;2-1-3/h2,5,7,10H,3-4,6,8-9,11-12,20H2,1H3;1H,(H,2,3)
InChIKeyUJXAWGJTTSCPIK-UHFFFAOYSA-N
XLogP1.65
TPSA129.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)methanone;formic acid?
The IUPAC name of [2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)methanone;formic acid (CID 155387423) is [2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)methanone;formic acid.
What is the SMILES notation for [2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)methanone;formic acid?
The canonical SMILES for [2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)methanone;formic acid is CC1(CN)CCN(c2nn3cc(C(=O)N4CCCc5ncccc54)nc3s2)C1.O=CO.
What is the InChIKey of [2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)methanone;formic acid?
The InChIKey is UJXAWGJTTSCPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7OS.CH2O2/c1-19(11-20)6-9-24(12-19)18-23-26-10-14(22-17(26)28-18)16(27)25-8-3-4-13-15(25)5-2-7-21-13;2-1-3/h2,5,7,10H,3-4,6,8-9,11-12,20H2,1H3;1H,(H,2,3).
What are the key properties of [2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)methanone;formic acid?
[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)methanone;formic acid has a molecular weight of 443.53 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)methanone;formic acid is sourced from PubChem (CID 155387423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).