N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide

C12H19N5OS — CID 103118001

IUPACN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NC2CCN(CC(N)=S)CC2)n1
InChIInChI=1S/C12H19N5OS/c1-16-5-4-10(15-16)12(18)14-9-2-6-17(7-3-9)8-11(13)19/h4-5,9H,2-3,6-8H2,1H3,(H2,13,19)(H,14,18)
InChIKeyXHJJRFCFTQPVLC-UHFFFAOYSA-N
MW281.38 g/mol
LogP-0.10
Rot. Bonds4

About N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide

N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 103118001) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide
PubChem CID103118001
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC NameN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NC2CCN(CC(N)=S)CC2)n1
InChIInChI=1S/C12H19N5OS/c1-16-5-4-10(15-16)12(18)14-9-2-6-17(7-3-9)8-11(13)19/h4-5,9H,2-3,6-8H2,1H3,(H2,13,19)(H,14,18)
InChIKeyXHJJRFCFTQPVLC-UHFFFAOYSA-N
XLogP-0.10
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylimidazole-4-carboxamide
CID 107972234
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]pyridazine-4-carboxamide
CID 104670473
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 55247301
N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-1-methylpyrazole-3-carboxamide
CID 172933805
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-4-iodobenzamide
CID 63627321
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,5-dimethylbenzamide
CID 63626996
1-methyl-N-[(3S)-oxolan-3-yl]pyrazole-3-carboxamide
CID 168910444
1-methyl-N-[(3S)-pyrrolidin-3-yl]pyrazole-3-carboxamide
CID 103120955
N-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide
CID 171993726
N-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide
CID 171993467
N-(2-amino-2-sulfanylideneethyl)-1-methylpyrazole-3-carboxamide
CID 103117884
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,3-difluorobenzamide
CID 63627169

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide (CID 103118001) is N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)NC2CCN(CC(N)=S)CC2)n1.
What is the InChIKey of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide?
The InChIKey is XHJJRFCFTQPVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-16-5-4-10(15-16)12(18)14-9-2-6-17(7-3-9)8-11(13)19/h4-5,9H,2-3,6-8H2,1H3,(H2,13,19)(H,14,18).
What are the key properties of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide?
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 281.38 g/mol, XLogP of -0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 103118001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).