5-[[1-carbamothioyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide

C21H24ClN5O2S — CID 177211099

IUPAC5-[[1-carbamothioyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide
SMILESCNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(C(N)=S)C1
InChIInChI=1S/C21H24ClN5O2S/c1-12(2)13-6-4-5-7-15(13)21(10-27(11-21)20(23)30)19(29)26-16-9-25-17(22)8-14(16)18(28)24-3/h4-9,12H,10-11H2,1-3H3,(H2,23,30)(H,24,28)(H,26,29)
InChIKeyBNICMKXFGSOWFS-UHFFFAOYSA-N
MW445.98 g/mol
LogP2.65
Rot. Bonds5

About 5-[[1-carbamothioyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide

5-[[1-carbamothioyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide (PubChem CID 177211099) has the molecular formula C21H24ClN5O2S and a molecular weight of 445.98 g/mol. Its IUPAC name is 5-[[1-carbamothioyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound Name5-[[1-carbamothioyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide
PubChem CID177211099
Molecular FormulaC21H24ClN5O2S
Molecular Weight445.98 g/mol
Exact Mass445.13
IUPAC Name5-[[1-carbamothioyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide
SMILESCNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(C(N)=S)C1
InChIInChI=1S/C21H24ClN5O2S/c1-12(2)13-6-4-5-7-15(13)21(10-27(11-21)20(23)30)19(29)26-16-9-25-17(22)8-14(16)18(28)24-3/h4-9,12H,10-11H2,1-3H3,(H2,23,30)(H,24,28)(H,26,29)
InChIKeyBNICMKXFGSOWFS-UHFFFAOYSA-N
XLogP2.65
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-methyl-5-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177210954
5-[[1-(4-carbamoylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide
CID 177211164
methyl 4-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 177211084
6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyridazine-3-carboxylic acid
CID 177210972
2-chloro-N-methyl-5-[[3-(2-propan-2-ylphenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177210899
2-chloro-N-methyl-5-[[1-(5-oxo-1,4-dihydroimidazol-2-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177211173
2-chloro-N-methyl-5-[[1-(3-methyl-5-oxo-4H-imidazol-2-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177211038
2-chloro-N-methyl-5-[[1-(2-oxaspiro[3.3]heptan-6-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177211255
2-chloro-5-[[1-(5-cyano-1,3,4-thiadiazol-2-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide
CID 177211373
4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-methylbenzoic acid
CID 177211000
2-chloro-5-[[1-[5-(hydroxymethyl)pyrazin-2-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide
CID 177211075
2-chloro-N-methyl-5-[[1-(2-oxo-3H-1,3,4-thiadiazol-5-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177210932

Frequently Asked Questions

What is the IUPAC name of 5-[[1-carbamothioyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide?
The IUPAC name of 5-[[1-carbamothioyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide (CID 177211099) is 5-[[1-carbamothioyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide.
What is the SMILES notation for 5-[[1-carbamothioyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide?
The canonical SMILES for 5-[[1-carbamothioyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide is CNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(C(N)=S)C1.
What is the InChIKey of 5-[[1-carbamothioyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide?
The InChIKey is BNICMKXFGSOWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2S/c1-12(2)13-6-4-5-7-15(13)21(10-27(11-21)20(23)30)19(29)26-16-9-25-17(22)8-14(16)18(28)24-3/h4-9,12H,10-11H2,1-3H3,(H2,23,30)(H,24,28)(H,26,29).
What are the key properties of 5-[[1-carbamothioyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide?
5-[[1-carbamothioyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide has a molecular weight of 445.98 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-carbamothioyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 177211099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).