3-amino-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride

C18H29Cl2N3OS — CID 119831481

IUPAC3-amino-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC1C2CCC(C2)C1C(=O)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C18H27N3OS.2ClH/c19-17-13-6-5-12(10-13)16(17)18(22)20-11-14(15-4-3-9-23-15)21-7-1-2-8-21;;/h3-4,9,12-14,16-17H,1-2,5-8,10-11,19H2,(H,20,22);2*1H
InChIKeyKVJLRFCJYCFRMS-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.22
Rot. Bonds5

About 3-amino-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride

3-amino-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride (PubChem CID 119831481) has the molecular formula C18H29Cl2N3OS and a molecular weight of 406.42 g/mol. Its IUPAC name is 3-amino-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
PubChem CID119831481
Molecular FormulaC18H29Cl2N3OS
Molecular Weight406.42 g/mol
Exact Mass405.14
IUPAC Name3-amino-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC1C2CCC(C2)C1C(=O)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C18H27N3OS.2ClH/c19-17-13-6-5-12(10-13)16(17)18(22)20-11-14(15-4-3-9-23-15)21-7-1-2-8-21;;/h3-4,9,12-14,16-17H,1-2,5-8,10-11,19H2,(H,20,22);2*1H
InChIKeyKVJLRFCJYCFRMS-UHFFFAOYSA-N
XLogP3.22
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 97078923
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4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The IUPAC name of 3-amino-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride (CID 119831481) is 3-amino-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The canonical SMILES for 3-amino-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride is Cl.Cl.NC1C2CCC(C2)C1C(=O)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 3-amino-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The InChIKey is KVJLRFCJYCFRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS.2ClH/c19-17-13-6-5-12(10-13)16(17)18(22)20-11-14(15-4-3-9-23-15)21-7-1-2-8-21;;/h3-4,9,12-14,16-17H,1-2,5-8,10-11,19H2,(H,20,22);2*1H.
What are the key properties of 3-amino-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
3-amino-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride has a molecular weight of 406.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119831481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).