1-amino-N-(thiolan-3-ylmethyl)isoquinoline-4-carboxamide

C15H17N3OS — CID 107298194

IUPAC1-amino-N-(thiolan-3-ylmethyl)isoquinoline-4-carboxamide
SMILESNc1ncc(C(=O)NCC2CCSC2)c2ccccc12
InChIInChI=1S/C15H17N3OS/c16-14-12-4-2-1-3-11(12)13(8-17-14)15(19)18-7-10-5-6-20-9-10/h1-4,8,10H,5-7,9H2,(H2,16,17)(H,18,19)
InChIKeyLMRWMJFAIMRXMI-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.30
Rot. Bonds3

About 1-amino-N-(thiolan-3-ylmethyl)isoquinoline-4-carboxamide

1-amino-N-(thiolan-3-ylmethyl)isoquinoline-4-carboxamide (PubChem CID 107298194) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 1-amino-N-(thiolan-3-ylmethyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-amino-N-(thiolan-3-ylmethyl)isoquinoline-4-carboxamide
PubChem CID107298194
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name1-amino-N-(thiolan-3-ylmethyl)isoquinoline-4-carboxamide
SMILESNc1ncc(C(=O)NCC2CCSC2)c2ccccc12
InChIInChI=1S/C15H17N3OS/c16-14-12-4-2-1-3-11(12)13(8-17-14)15(19)18-7-10-5-6-20-9-10/h1-4,8,10H,5-7,9H2,(H2,16,17)(H,18,19)
InChIKeyLMRWMJFAIMRXMI-UHFFFAOYSA-N
XLogP2.30
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-N-(cyclopropylmethyl)isoquinoline-4-carboxamide
CID 106770157
1-amino-N-[(1-methylpyrrolidin-3-yl)methyl]isoquinoline-4-carboxamide
CID 106770794
2-bromo-N-(thiolan-3-ylmethyl)benzamide
CID 107296407
2-iodo-N-(thiolan-3-ylmethyl)benzamide
CID 107296385
2-ethoxy-N-[[(3R)-thiolan-3-yl]methyl]benzamide
CID 125139619
N-[[(3R)-thiolan-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 129479833
1-amino-N-cyclopentylisoquinoline-4-carboxamide
CID 106770096
7-amino-N-(thiolan-3-ylmethyl)thieno[2,3-b]pyrazine-6-carboxamide
CID 107298629
2-amino-N-(thiolan-3-ylmethyl)pyridine-4-carboxamide
CID 107298151
2,3-difluoro-N-(thiolan-3-ylmethyl)pyridine-4-carboxamide
CID 107295633
4-hydrazinyl-N-(thiolan-3-ylmethyl)quinoline-2-carboxamide
CID 107298266
1-amino-N-(thiophen-2-ylmethyl)isoquinoline-4-carboxamide
CID 106770448

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(thiolan-3-ylmethyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-amino-N-(thiolan-3-ylmethyl)isoquinoline-4-carboxamide (CID 107298194) is 1-amino-N-(thiolan-3-ylmethyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-amino-N-(thiolan-3-ylmethyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-amino-N-(thiolan-3-ylmethyl)isoquinoline-4-carboxamide is Nc1ncc(C(=O)NCC2CCSC2)c2ccccc12.
What is the InChIKey of 1-amino-N-(thiolan-3-ylmethyl)isoquinoline-4-carboxamide?
The InChIKey is LMRWMJFAIMRXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c16-14-12-4-2-1-3-11(12)13(8-17-14)15(19)18-7-10-5-6-20-9-10/h1-4,8,10H,5-7,9H2,(H2,16,17)(H,18,19).
What are the key properties of 1-amino-N-(thiolan-3-ylmethyl)isoquinoline-4-carboxamide?
1-amino-N-(thiolan-3-ylmethyl)isoquinoline-4-carboxamide has a molecular weight of 287.39 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(thiolan-3-ylmethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 107298194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).