N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide

C16H24N6OS — CID 126428752

IUPACN-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide
SMILESCn1ccnc1SCCNC(=O)Cn1ccc([C@H]2CCCNC2)n1
InChIInChI=1S/C16H24N6OS/c1-21-9-6-19-16(21)24-10-7-18-15(23)12-22-8-4-14(20-22)13-3-2-5-17-11-13/h4,6,8-9,13,17H,2-3,5,7,10-12H2,1H3,(H,18,23)/t13-/m0/s1
InChIKeyRLJYTLSVMCTTOO-ZDUSSCGKSA-N
MW348.48 g/mol
LogP0.99
Rot. Bonds7

About N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide

N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide (PubChem CID 126428752) has the molecular formula C16H24N6OS and a molecular weight of 348.48 g/mol. Its IUPAC name is N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide
PubChem CID126428752
Molecular FormulaC16H24N6OS
Molecular Weight348.48 g/mol
Exact Mass348.17
IUPAC NameN-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide
SMILESCn1ccnc1SCCNC(=O)Cn1ccc([C@H]2CCCNC2)n1
InChIInChI=1S/C16H24N6OS/c1-21-9-6-19-16(21)24-10-7-18-15(23)12-22-8-4-14(20-22)13-3-2-5-17-11-13/h4,6,8-9,13,17H,2-3,5,7,10-12H2,1H3,(H,18,23)/t13-/m0/s1
InChIKeyRLJYTLSVMCTTOO-ZDUSSCGKSA-N
XLogP0.99
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide?
The IUPAC name of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide (CID 126428752) is N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide?
The canonical SMILES for N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide is Cn1ccnc1SCCNC(=O)Cn1ccc([C@H]2CCCNC2)n1.
What is the InChIKey of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide?
The InChIKey is RLJYTLSVMCTTOO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N6OS/c1-21-9-6-19-16(21)24-10-7-18-15(23)12-22-8-4-14(20-22)13-3-2-5-17-11-13/h4,6,8-9,13,17H,2-3,5,7,10-12H2,1H3,(H,18,23)/t13-/m0/s1.
What are the key properties of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide?
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide has a molecular weight of 348.48 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 126428752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).