N-methyl-N-[4-[4-(methylsulfanylmethyl)triazol-1-yl]cyclohexyl]-3-(pyridin-3-ylsulfonylamino)propanamide

C19H28N6O3S2 — CID 167776990

IUPACN-methyl-N-[4-[4-(methylsulfanylmethyl)triazol-1-yl]cyclohexyl]-3-(pyridin-3-ylsulfonylamino)propanamide
SMILESCSCc1cn(C2CCC(N(C)C(=O)CCNS(=O)(=O)c3cccnc3)CC2)nn1
InChIInChI=1S/C19H28N6O3S2/c1-24(19(26)9-11-21-30(27,28)18-4-3-10-20-12-18)16-5-7-17(8-6-16)25-13-15(14-29-2)22-23-25/h3-4,10,12-13,16-17,21H,5-9,11,14H2,1-2H3
InChIKeyUHXWEBXRXMDUNF-UHFFFAOYSA-N
MW452.61 g/mol
LogP1.85
Rot. Bonds9

About N-methyl-N-[4-[4-(methylsulfanylmethyl)triazol-1-yl]cyclohexyl]-3-(pyridin-3-ylsulfonylamino)propanamide

N-methyl-N-[4-[4-(methylsulfanylmethyl)triazol-1-yl]cyclohexyl]-3-(pyridin-3-ylsulfonylamino)propanamide (PubChem CID 167776990) has the molecular formula C19H28N6O3S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is N-methyl-N-[4-[4-(methylsulfanylmethyl)triazol-1-yl]cyclohexyl]-3-(pyridin-3-ylsulfonylamino)propanamide.

Molecular Properties

Compound NameN-methyl-N-[4-[4-(methylsulfanylmethyl)triazol-1-yl]cyclohexyl]-3-(pyridin-3-ylsulfonylamino)propanamide
PubChem CID167776990
Molecular FormulaC19H28N6O3S2
Molecular Weight452.61 g/mol
Exact Mass452.17
IUPAC NameN-methyl-N-[4-[4-(methylsulfanylmethyl)triazol-1-yl]cyclohexyl]-3-(pyridin-3-ylsulfonylamino)propanamide
SMILESCSCc1cn(C2CCC(N(C)C(=O)CCNS(=O)(=O)c3cccnc3)CC2)nn1
InChIInChI=1S/C19H28N6O3S2/c1-24(19(26)9-11-21-30(27,28)18-4-3-10-20-12-18)16-5-7-17(8-6-16)25-13-15(14-29-2)22-23-25/h3-4,10,12-13,16-17,21H,5-9,11,14H2,1-2H3
InChIKeyUHXWEBXRXMDUNF-UHFFFAOYSA-N
XLogP1.85
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-N-piperidin-4-yl-3-(pyridin-3-ylsulfonylamino)propanamide;dihydrochloride
CID 119443531
1-cyclopropyl-1-methyl-2-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine;hydroiodide
CID 110031720
N-(1-aminopropan-2-yl)-N-methyl-3-(pyridin-3-ylsulfonylamino)propanamide
CID 119584043
N-piperidin-4-yl-3-(pyridin-3-ylsulfonylamino)propanamide;dihydrochloride
CID 119389033
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]pyridine-3-sulfonamide
CID 119412199
N-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]pyridine-3-sulfonamide;dihydrochloride
CID 119647156
N-propylpyridine-3-sulfonamide
CID 43258995
N-[4-[3-(pyridin-3-ylsulfonylamino)propanoylamino]phenyl]cyclopropanecarboxamide
CID 43072776
N-(1-benzylpiperidin-4-yl)-3-(pyridin-3-ylsulfonylamino)propanamide
CID 39895873
N-(4-hydroxycyclohexyl)-N-methyl-3-pyridin-3-ylpropanamide
CID 115277440
N-(2-amino-2-ethylbutyl)-3-(pyridin-3-ylsulfonylamino)propanamide
CID 119642641
(2S)-2-[3-(pyridin-3-ylsulfonylamino)propanoylamino]propanoic acid
CID 119943288

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[4-(methylsulfanylmethyl)triazol-1-yl]cyclohexyl]-3-(pyridin-3-ylsulfonylamino)propanamide?
The IUPAC name of N-methyl-N-[4-[4-(methylsulfanylmethyl)triazol-1-yl]cyclohexyl]-3-(pyridin-3-ylsulfonylamino)propanamide (CID 167776990) is N-methyl-N-[4-[4-(methylsulfanylmethyl)triazol-1-yl]cyclohexyl]-3-(pyridin-3-ylsulfonylamino)propanamide.
What is the SMILES notation for N-methyl-N-[4-[4-(methylsulfanylmethyl)triazol-1-yl]cyclohexyl]-3-(pyridin-3-ylsulfonylamino)propanamide?
The canonical SMILES for N-methyl-N-[4-[4-(methylsulfanylmethyl)triazol-1-yl]cyclohexyl]-3-(pyridin-3-ylsulfonylamino)propanamide is CSCc1cn(C2CCC(N(C)C(=O)CCNS(=O)(=O)c3cccnc3)CC2)nn1.
What is the InChIKey of N-methyl-N-[4-[4-(methylsulfanylmethyl)triazol-1-yl]cyclohexyl]-3-(pyridin-3-ylsulfonylamino)propanamide?
The InChIKey is UHXWEBXRXMDUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3S2/c1-24(19(26)9-11-21-30(27,28)18-4-3-10-20-12-18)16-5-7-17(8-6-16)25-13-15(14-29-2)22-23-25/h3-4,10,12-13,16-17,21H,5-9,11,14H2,1-2H3.
What are the key properties of N-methyl-N-[4-[4-(methylsulfanylmethyl)triazol-1-yl]cyclohexyl]-3-(pyridin-3-ylsulfonylamino)propanamide?
N-methyl-N-[4-[4-(methylsulfanylmethyl)triazol-1-yl]cyclohexyl]-3-(pyridin-3-ylsulfonylamino)propanamide has a molecular weight of 452.61 g/mol, XLogP of 1.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[4-(methylsulfanylmethyl)triazol-1-yl]cyclohexyl]-3-(pyridin-3-ylsulfonylamino)propanamide is sourced from PubChem (CID 167776990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).