3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylcarbamoylamino]phenyl]sulfanylpropanamide

C21H24N6O2S — CID 56586705

IUPAC3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylcarbamoylamino]phenyl]sulfanylpropanamide
SMILESCc1cc(C)n(-c2ccc(CNC(=O)Nc3ccccc3SCCC(N)=O)cn2)n1
InChIInChI=1S/C21H24N6O2S/c1-14-11-15(2)27(26-14)20-8-7-16(12-23-20)13-24-21(29)25-17-5-3-4-6-18(17)30-10-9-19(22)28/h3-8,11-12H,9-10,13H2,1-2H3,(H2,22,28)(H2,24,25,29)
InChIKeyBDFIWHKDDIDWHG-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.17
Rot. Bonds8

About 3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylcarbamoylamino]phenyl]sulfanylpropanamide

3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylcarbamoylamino]phenyl]sulfanylpropanamide (PubChem CID 56586705) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylcarbamoylamino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound Name3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylcarbamoylamino]phenyl]sulfanylpropanamide
PubChem CID56586705
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylcarbamoylamino]phenyl]sulfanylpropanamide
SMILESCc1cc(C)n(-c2ccc(CNC(=O)Nc3ccccc3SCCC(N)=O)cn2)n1
InChIInChI=1S/C21H24N6O2S/c1-14-11-15(2)27(26-14)20-8-7-16(12-23-20)13-24-21(29)25-17-5-3-4-6-18(17)30-10-9-19(22)28/h3-8,11-12H,9-10,13H2,1-2H3,(H2,22,28)(H2,24,25,29)
InChIKeyBDFIWHKDDIDWHG-UHFFFAOYSA-N
XLogP3.17
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)phenyl]urea
CID 112835970
2-amino-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-(4-methylphenyl)acetamide
CID 120669656
1-amino-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119848586
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-phenoxyacetamide
CID 94097198
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373213
1-(cyclobutylmethyl)-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]urea
CID 51084393
(3R)-3-(carbamoylamino)-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-(2-fluorophenyl)propanamide
CID 51960540
2,5-dichloro-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]thiophene-3-carboxamide
CID 55801093
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345177
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 86999039
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 78890477
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78890714

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylcarbamoylamino]phenyl]sulfanylpropanamide?
The IUPAC name of 3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylcarbamoylamino]phenyl]sulfanylpropanamide (CID 56586705) is 3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylcarbamoylamino]phenyl]sulfanylpropanamide.
What is the SMILES notation for 3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylcarbamoylamino]phenyl]sulfanylpropanamide?
The canonical SMILES for 3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylcarbamoylamino]phenyl]sulfanylpropanamide is Cc1cc(C)n(-c2ccc(CNC(=O)Nc3ccccc3SCCC(N)=O)cn2)n1.
What is the InChIKey of 3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylcarbamoylamino]phenyl]sulfanylpropanamide?
The InChIKey is BDFIWHKDDIDWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-14-11-15(2)27(26-14)20-8-7-16(12-23-20)13-24-21(29)25-17-5-3-4-6-18(17)30-10-9-19(22)28/h3-8,11-12H,9-10,13H2,1-2H3,(H2,22,28)(H2,24,25,29).
What are the key properties of 3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylcarbamoylamino]phenyl]sulfanylpropanamide?
3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylcarbamoylamino]phenyl]sulfanylpropanamide has a molecular weight of 424.53 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylcarbamoylamino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 56586705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).