1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea

C16H22N6O3S — CID 97284782

IUPAC1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea
SMILESCS(=O)(=O)N1CCC[C@@H](CNC(=O)Nc2ccc(-n3cncn3)cc2)C1
InChIInChI=1S/C16H22N6O3S/c1-26(24,25)21-8-2-3-13(10-21)9-18-16(23)20-14-4-6-15(7-5-14)22-12-17-11-19-22/h4-7,11-13H,2-3,8-10H2,1H3,(H2,18,20,23)/t13-/m0/s1
InChIKeyHRSITQKJHSFFJO-ZDUSSCGKSA-N
MW378.46 g/mol
LogP1.06
Rot. Bonds5

About 1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea

1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea (PubChem CID 97284782) has the molecular formula C16H22N6O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is 1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea
PubChem CID97284782
Molecular FormulaC16H22N6O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC Name1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea
SMILESCS(=O)(=O)N1CCC[C@@H](CNC(=O)Nc2ccc(-n3cncn3)cc2)C1
InChIInChI=1S/C16H22N6O3S/c1-26(24,25)21-8-2-3-13(10-21)9-18-16(23)20-14-4-6-15(7-5-14)22-12-17-11-19-22/h4-7,11-13H,2-3,8-10H2,1H3,(H2,18,20,23)/t13-/m0/s1
InChIKeyHRSITQKJHSFFJO-ZDUSSCGKSA-N
XLogP1.06
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea with MolForge

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Related Compounds

1-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea
CID 97284781
N-[[1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 47044267
1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea
CID 95154909
1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(4-oxochromen-6-yl)urea
CID 97454739
1-(4-chloro-2-ethylphenyl)-3-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]urea
CID 126445081
4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79605512
1-[(3-hydroxycyclohexyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 111504113
3-hydroxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-1-carboxamide
CID 110901464
N-[(3-hydroxycyclohexyl)methyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 111460488
1-(cyclohexylmethyl)-3-(4-piperidin-1-ylphenyl)urea
CID 108902937
1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 55819530
[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
CID 66927702

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea?
The IUPAC name of 1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea (CID 97284782) is 1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea is CS(=O)(=O)N1CCC[C@@H](CNC(=O)Nc2ccc(-n3cncn3)cc2)C1.
What is the InChIKey of 1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea?
The InChIKey is HRSITQKJHSFFJO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N6O3S/c1-26(24,25)21-8-2-3-13(10-21)9-18-16(23)20-14-4-6-15(7-5-14)22-12-17-11-19-22/h4-7,11-13H,2-3,8-10H2,1H3,(H2,18,20,23)/t13-/m0/s1.
What are the key properties of 1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea?
1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea has a molecular weight of 378.46 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-[4-(1,2,4-triazol-1-yl)phenyl]urea is sourced from PubChem (CID 97284782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).