N-[2-[3-(aminomethyl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide

C20H22N4OS2 — CID 71098371

IUPACN-[2-[3-(aminomethyl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
SMILESNCC1CCCN(c2ccccc2NC(=O)c2csc(-c3cccs3)n2)C1
InChIInChI=1S/C20H22N4OS2/c21-11-14-5-3-9-24(12-14)17-7-2-1-6-15(17)22-19(25)16-13-27-20(23-16)18-8-4-10-26-18/h1-2,4,6-8,10,13-14H,3,5,9,11-12,21H2,(H,22,25)
InChIKeyOTQFNVXMCPLGQQ-UHFFFAOYSA-N
MW398.56 g/mol
LogP4.30
Rot. Bonds5

About N-[2-[3-(aminomethyl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide

N-[2-[3-(aminomethyl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 71098371) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is N-[2-[3-(aminomethyl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(aminomethyl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
PubChem CID71098371
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC NameN-[2-[3-(aminomethyl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
SMILESNCC1CCCN(c2ccccc2NC(=O)c2csc(-c3cccs3)n2)C1
InChIInChI=1S/C20H22N4OS2/c21-11-14-5-3-9-24(12-14)17-7-2-1-6-15(17)22-19(25)16-13-27-20(23-16)18-8-4-10-26-18/h1-2,4,6-8,10,13-14H,3,5,9,11-12,21H2,(H,22,25)
InChIKeyOTQFNVXMCPLGQQ-UHFFFAOYSA-N
XLogP4.30
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(aminomethyl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[3-(aminomethyl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide (CID 71098371) is N-[2-[3-(aminomethyl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[3-(aminomethyl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[3-(aminomethyl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide is NCC1CCCN(c2ccccc2NC(=O)c2csc(-c3cccs3)n2)C1.
What is the InChIKey of N-[2-[3-(aminomethyl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is OTQFNVXMCPLGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS2/c21-11-14-5-3-9-24(12-14)17-7-2-1-6-15(17)22-19(25)16-13-27-20(23-16)18-8-4-10-26-18/h1-2,4,6-8,10,13-14H,3,5,9,11-12,21H2,(H,22,25).
What are the key properties of N-[2-[3-(aminomethyl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
N-[2-[3-(aminomethyl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 398.56 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(aminomethyl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71098371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).