[2-(aminomethyl)pyrrolidin-1-yl]-(2-anilinothieno[2,3-d][1,3]thiazol-5-yl)methanone;dihydrochloride

C17H20Cl2N4OS2 — CID 119634519

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-(2-anilinothieno[2,3-d][1,3]thiazol-5-yl)methanone;dihydrochloride
SMILESCl.Cl.NCC1CCCN1C(=O)c1cc2sc(Nc3ccccc3)nc2s1
InChIInChI=1S/C17H18N4OS2.2ClH/c18-10-12-7-4-8-21(12)16(22)14-9-13-15(23-14)20-17(24-13)19-11-5-2-1-3-6-11;;/h1-3,5-6,9,12H,4,7-8,10,18H2,(H,19,20);2*1H
InChIKeyVKERGFRYQNJREF-UHFFFAOYSA-N
MW431.41 g/mol
LogP4.51
Rot. Bonds4

About [2-(aminomethyl)pyrrolidin-1-yl]-(2-anilinothieno[2,3-d][1,3]thiazol-5-yl)methanone;dihydrochloride

[2-(aminomethyl)pyrrolidin-1-yl]-(2-anilinothieno[2,3-d][1,3]thiazol-5-yl)methanone;dihydrochloride (PubChem CID 119634519) has the molecular formula C17H20Cl2N4OS2 and a molecular weight of 431.41 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-(2-anilinothieno[2,3-d][1,3]thiazol-5-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-(2-anilinothieno[2,3-d][1,3]thiazol-5-yl)methanone;dihydrochloride
PubChem CID119634519
Molecular FormulaC17H20Cl2N4OS2
Molecular Weight431.41 g/mol
Exact Mass430.05
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-(2-anilinothieno[2,3-d][1,3]thiazol-5-yl)methanone;dihydrochloride
SMILESCl.Cl.NCC1CCCN1C(=O)c1cc2sc(Nc3ccccc3)nc2s1
InChIInChI=1S/C17H18N4OS2.2ClH/c18-10-12-7-4-8-21(12)16(22)14-9-13-15(23-14)20-17(24-13)19-11-5-2-1-3-6-11;;/h1-3,5-6,9,12H,4,7-8,10,18H2,(H,19,20);2*1H
InChIKeyVKERGFRYQNJREF-UHFFFAOYSA-N
XLogP4.51
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(aminomethyl)piperidin-1-yl]-[2-(dimethylamino)thieno[2,3-d][1,3]thiazol-5-yl]methanone;dihydrochloride
CID 119467833
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-anilinothieno[2,3-d][1,3]thiazol-5-yl)methanone;dihydrochloride
CID 120656623
N-(1-aminopropan-2-yl)-2-anilino-N-methylthieno[2,3-d][1,3]thiazole-5-carboxamide
CID 119585103
2-anilino-N-(2-methylpiperidin-4-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide;dihydrochloride
CID 120600464
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-phenylmethanone
CID 28706917
[1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 2-anilinothieno[2,3-d][1,3]thiazole-5-carboxylate
CID 55472090
[2-(aminomethyl)pyrrolidin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-5-yl)methanone
CID 119631252
[2-(aminomethyl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone
CID 103807500
[2-(aminomethyl)pyrrolidin-1-yl]-(2-cyclopropylquinolin-4-yl)methanone;dihydrochloride
CID 119632453
[2-(aminomethyl)piperidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(2-anilinothieno[2,3-d][1,3]thiazol-5-yl)methanone;dihydrochloride?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(2-anilinothieno[2,3-d][1,3]thiazol-5-yl)methanone;dihydrochloride (CID 119634519) is [2-(aminomethyl)pyrrolidin-1-yl]-(2-anilinothieno[2,3-d][1,3]thiazol-5-yl)methanone;dihydrochloride.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-(2-anilinothieno[2,3-d][1,3]thiazol-5-yl)methanone;dihydrochloride?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-(2-anilinothieno[2,3-d][1,3]thiazol-5-yl)methanone;dihydrochloride is Cl.Cl.NCC1CCCN1C(=O)c1cc2sc(Nc3ccccc3)nc2s1.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-(2-anilinothieno[2,3-d][1,3]thiazol-5-yl)methanone;dihydrochloride?
The InChIKey is VKERGFRYQNJREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2.2ClH/c18-10-12-7-4-8-21(12)16(22)14-9-13-15(23-14)20-17(24-13)19-11-5-2-1-3-6-11;;/h1-3,5-6,9,12H,4,7-8,10,18H2,(H,19,20);2*1H.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-(2-anilinothieno[2,3-d][1,3]thiazol-5-yl)methanone;dihydrochloride?
[2-(aminomethyl)pyrrolidin-1-yl]-(2-anilinothieno[2,3-d][1,3]thiazol-5-yl)methanone;dihydrochloride has a molecular weight of 431.41 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-(2-anilinothieno[2,3-d][1,3]thiazol-5-yl)methanone;dihydrochloride is sourced from PubChem (CID 119634519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).