N-(3-methylsulfanylpropyl)-4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carboxamide

C12H21N5O3S2 — CID 122154844

IUPACN-(3-methylsulfanylpropyl)-4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carboxamide
SMILESCSCCCNC(=O)N1CCN(S(=O)(=O)c2ccn[nH]2)CC1
InChIInChI=1S/C12H21N5O3S2/c1-21-10-2-4-13-12(18)16-6-8-17(9-7-16)22(19,20)11-3-5-14-15-11/h3,5H,2,4,6-10H2,1H3,(H,13,18)(H,14,15)
InChIKeyXGMSPPWCXMUGQM-UHFFFAOYSA-N
MW347.47 g/mol
LogP0.18
Rot. Bonds6

About N-(3-methylsulfanylpropyl)-4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carboxamide

N-(3-methylsulfanylpropyl)-4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carboxamide (PubChem CID 122154844) has the molecular formula C12H21N5O3S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carboxamide
PubChem CID122154844
Molecular FormulaC12H21N5O3S2
Molecular Weight347.47 g/mol
Exact Mass347.11
IUPAC NameN-(3-methylsulfanylpropyl)-4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carboxamide
SMILESCSCCCNC(=O)N1CCN(S(=O)(=O)c2ccn[nH]2)CC1
InChIInChI=1S/C12H21N5O3S2/c1-21-10-2-4-13-12(18)16-6-8-17(9-7-16)22(19,20)11-3-5-14-15-11/h3,5H,2,4,6-10H2,1H3,(H,13,18)(H,14,15)
InChIKeyXGMSPPWCXMUGQM-UHFFFAOYSA-N
XLogP0.18
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxypropyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine-4-carboxamide
CID 102692301
2-[4-(1H-pyrazol-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide
CID 102692272
1-[4-[4-[4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carbonyl]phenoxy]phenyl]ethanone
CID 166331069
4-methyl-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide
CID 115640943
2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 63959422
4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide
CID 7943608
4-methylsulfanyl-1-(1H-pyrazol-5-ylsulfonyl)azepane
CID 114238088
1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid
CID 63959215
4-(benzenesulfonyl)-N-[3-[benzyl(methyl)amino]propyl]piperazine-1-carboxamide
CID 52570185
1-(4-fluorophenyl)-4-(1H-pyrazol-5-ylsulfonyl)piperazine
CID 102691515
5-(3-ethylpyrrolidin-1-yl)sulfonyl-1H-pyrazole
CID 102693338
1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63958995

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylpropyl)-4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carboxamide?
The IUPAC name of N-(3-methylsulfanylpropyl)-4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carboxamide (CID 122154844) is N-(3-methylsulfanylpropyl)-4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-methylsulfanylpropyl)-4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carboxamide is CSCCCNC(=O)N1CCN(S(=O)(=O)c2ccn[nH]2)CC1.
What is the InChIKey of N-(3-methylsulfanylpropyl)-4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carboxamide?
The InChIKey is XGMSPPWCXMUGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3S2/c1-21-10-2-4-13-12(18)16-6-8-17(9-7-16)22(19,20)11-3-5-14-15-11/h3,5H,2,4,6-10H2,1H3,(H,13,18)(H,14,15).
What are the key properties of N-(3-methylsulfanylpropyl)-4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carboxamide?
N-(3-methylsulfanylpropyl)-4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carboxamide has a molecular weight of 347.47 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-4-(1H-pyrazol-5-ylsulfonyl)piperazine-1-carboxamide is sourced from PubChem (CID 122154844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).