2-ethyl-N-(pyridin-3-ylmethyl)-N-(pyrrolidin-3-ylmethyl)-1,3-thiazole-5-carboxamide;dihydrochloride

C17H24Cl2N4OS — CID 128974215

IUPAC2-ethyl-N-(pyridin-3-ylmethyl)-N-(pyrrolidin-3-ylmethyl)-1,3-thiazole-5-carboxamide;dihydrochloride
SMILESCCc1ncc(C(=O)N(Cc2cccnc2)CC2CCNC2)s1.Cl.Cl
InChIInChI=1S/C17H22N4OS.2ClH/c1-2-16-20-10-15(23-16)17(22)21(12-14-5-7-19-9-14)11-13-4-3-6-18-8-13;;/h3-4,6,8,10,14,19H,2,5,7,9,11-12H2,1H3;2*1H
InChIKeyPBAQNHGTFCSASY-UHFFFAOYSA-N
MW403.38 g/mol
LogP3.20
Rot. Bonds6

About 2-ethyl-N-(pyridin-3-ylmethyl)-N-(pyrrolidin-3-ylmethyl)-1,3-thiazole-5-carboxamide;dihydrochloride

2-ethyl-N-(pyridin-3-ylmethyl)-N-(pyrrolidin-3-ylmethyl)-1,3-thiazole-5-carboxamide;dihydrochloride (PubChem CID 128974215) has the molecular formula C17H24Cl2N4OS and a molecular weight of 403.38 g/mol. Its IUPAC name is 2-ethyl-N-(pyridin-3-ylmethyl)-N-(pyrrolidin-3-ylmethyl)-1,3-thiazole-5-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-ethyl-N-(pyridin-3-ylmethyl)-N-(pyrrolidin-3-ylmethyl)-1,3-thiazole-5-carboxamide;dihydrochloride
PubChem CID128974215
Molecular FormulaC17H24Cl2N4OS
Molecular Weight403.38 g/mol
Exact Mass402.10
IUPAC Name2-ethyl-N-(pyridin-3-ylmethyl)-N-(pyrrolidin-3-ylmethyl)-1,3-thiazole-5-carboxamide;dihydrochloride
SMILESCCc1ncc(C(=O)N(Cc2cccnc2)CC2CCNC2)s1.Cl.Cl
InChIInChI=1S/C17H22N4OS.2ClH/c1-2-16-20-10-15(23-16)17(22)21(12-14-5-7-19-9-14)11-13-4-3-6-18-8-13;;/h3-4,6,8,10,14,19H,2,5,7,9,11-12H2,1H3;2*1H
InChIKeyPBAQNHGTFCSASY-UHFFFAOYSA-N
XLogP3.20
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(pyridin-3-ylmethyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]benzamide
CID 129343993
4-chloro-N-(pyridin-3-ylmethyl)-N-[[(3R)-pyrrolidin-3-yl]methyl]benzamide
CID 129343994
5-ethyl-4-methyl-N-(pyridin-3-ylmethyl)-N-[[(3R)-pyrrolidin-3-yl]methyl]furan-2-carboxamide
CID 129337692
2-(4-oxo-1,3-thiazolidin-3-yl)-N-(pyridin-3-ylmethyl)-N-[[(3R)-pyrrolidin-3-yl]methyl]acetamide
CID 129339827
2-ethylsulfonyl-N-(pyridin-3-ylmethyl)-N-(pyrrolidin-3-ylmethyl)ethanamine;hydrochloride
CID 128973446
(3R)-N-(pyridin-3-ylmethyl)-N-[[(3R)-pyrrolidin-3-yl]methyl]oxane-3-carboxamide
CID 129343717
N-(pyridin-3-ylmethyl)-1-[(3S)-pyrrolidin-3-yl]-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 129336675
N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1-[(3S)-pyrrolidin-3-yl]methanamine
CID 129339021
5-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 29087477
N-ethyl-2-methyl-N-(piperidin-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 114031326
N-(piperidin-3-ylmethyl)-N-propyl-3-pyridin-3-ylpropanamide
CID 106628128
N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-1-[(3S)-pyrrolidin-3-yl]methanamine
CID 129340589

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(pyridin-3-ylmethyl)-N-(pyrrolidin-3-ylmethyl)-1,3-thiazole-5-carboxamide;dihydrochloride?
The IUPAC name of 2-ethyl-N-(pyridin-3-ylmethyl)-N-(pyrrolidin-3-ylmethyl)-1,3-thiazole-5-carboxamide;dihydrochloride (CID 128974215) is 2-ethyl-N-(pyridin-3-ylmethyl)-N-(pyrrolidin-3-ylmethyl)-1,3-thiazole-5-carboxamide;dihydrochloride.
What is the SMILES notation for 2-ethyl-N-(pyridin-3-ylmethyl)-N-(pyrrolidin-3-ylmethyl)-1,3-thiazole-5-carboxamide;dihydrochloride?
The canonical SMILES for 2-ethyl-N-(pyridin-3-ylmethyl)-N-(pyrrolidin-3-ylmethyl)-1,3-thiazole-5-carboxamide;dihydrochloride is CCc1ncc(C(=O)N(Cc2cccnc2)CC2CCNC2)s1.Cl.Cl.
What is the InChIKey of 2-ethyl-N-(pyridin-3-ylmethyl)-N-(pyrrolidin-3-ylmethyl)-1,3-thiazole-5-carboxamide;dihydrochloride?
The InChIKey is PBAQNHGTFCSASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.2ClH/c1-2-16-20-10-15(23-16)17(22)21(12-14-5-7-19-9-14)11-13-4-3-6-18-8-13;;/h3-4,6,8,10,14,19H,2,5,7,9,11-12H2,1H3;2*1H.
What are the key properties of 2-ethyl-N-(pyridin-3-ylmethyl)-N-(pyrrolidin-3-ylmethyl)-1,3-thiazole-5-carboxamide;dihydrochloride?
2-ethyl-N-(pyridin-3-ylmethyl)-N-(pyrrolidin-3-ylmethyl)-1,3-thiazole-5-carboxamide;dihydrochloride has a molecular weight of 403.38 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(pyridin-3-ylmethyl)-N-(pyrrolidin-3-ylmethyl)-1,3-thiazole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 128974215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).