2-[4-(aminomethyl)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide;hydrochloride

C14H20ClN5OS — CID 119909019

IUPAC2-[4-(aminomethyl)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide;hydrochloride
SMILESCl.NCC1CCN(CC(=O)Nc2cccc3c2N=S=N3)CC1
InChIInChI=1S/C14H19N5OS.ClH/c15-8-10-4-6-19(7-5-10)9-13(20)16-11-2-1-3-12-14(11)18-21-17-12;/h1-3,10H,4-9,15H2,(H,16,20);1H
InChIKeyNUHULIMJGWGYJA-UHFFFAOYSA-N
MW341.87 g/mol
LogP2.44
Rot. Bonds4

About 2-[4-(aminomethyl)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide;hydrochloride

2-[4-(aminomethyl)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide;hydrochloride (PubChem CID 119909019) has the molecular formula C14H20ClN5OS and a molecular weight of 341.87 g/mol. Its IUPAC name is 2-[4-(aminomethyl)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-(aminomethyl)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide;hydrochloride
PubChem CID119909019
Molecular FormulaC14H20ClN5OS
Molecular Weight341.87 g/mol
Exact Mass341.11
IUPAC Name2-[4-(aminomethyl)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide;hydrochloride
SMILESCl.NCC1CCN(CC(=O)Nc2cccc3c2N=S=N3)CC1
InChIInChI=1S/C14H19N5OS.ClH/c15-8-10-4-6-19(7-5-10)9-13(20)16-11-2-1-3-12-14(11)18-21-17-12;/h1-3,10H,4-9,15H2,(H,16,20);1H
InChIKeyNUHULIMJGWGYJA-UHFFFAOYSA-N
XLogP2.44
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.87
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(aminomethyl)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide;hydrochloride with MolForge

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Related Compounds

2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide
CID 119926277
2-[4-(aminomethyl)piperidin-1-yl]-N-(2-iodophenyl)acetamide;hydrochloride
CID 119909750
N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-[(2R)-2-methylpiperazin-1-yl]acetamide
CID 82713552
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2-methylphenyl)acetamide;hydrochloride
CID 119918095
2-[4-(aminomethyl)piperidin-1-yl]-N-(4-bromo-2-fluorophenyl)acetamide;hydrochloride
CID 119909893
2-(4-aminopiperidin-1-yl)-N-(2-hydroxyphenyl)acetamide
CID 79327429
2-[4-(aminomethyl)piperidin-1-yl]-N-(3-cyclopropyl-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl)acetamide
CID 5329640
2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]benzamide
CID 60968756
2-[4-(aminomethyl)piperidin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide
CID 68550086
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(3-chlorophenyl)acetamide;hydrochloride
CID 119918098
N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-[methyl(pyrrolidin-2-ylmethyl)amino]acetamide
CID 106614179
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2,5-difluorophenyl)acetamide;hydrochloride
CID 119917859

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide;hydrochloride?
The IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide;hydrochloride (CID 119909019) is 2-[4-(aminomethyl)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-[4-(aminomethyl)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide;hydrochloride?
The canonical SMILES for 2-[4-(aminomethyl)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide;hydrochloride is Cl.NCC1CCN(CC(=O)Nc2cccc3c2N=S=N3)CC1.
What is the InChIKey of 2-[4-(aminomethyl)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide;hydrochloride?
The InChIKey is NUHULIMJGWGYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS.ClH/c15-8-10-4-6-19(7-5-10)9-13(20)16-11-2-1-3-12-14(11)18-21-17-12;/h1-3,10H,4-9,15H2,(H,16,20);1H.
What are the key properties of 2-[4-(aminomethyl)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide;hydrochloride?
2-[4-(aminomethyl)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide;hydrochloride has a molecular weight of 341.87 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)piperidin-1-yl]-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 119909019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).