3-[[2-amino-3-(pyrrolidin-3-ylcarbamothioyl)-4-pyridinyl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide

C27H31N5O2S — CID 144991973

IUPAC3-[[2-amino-3-(pyrrolidin-3-ylcarbamothioyl)-4-pyridinyl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(Oc3ccnc(N)c3C(=S)NC3CCNC3)c2)ccc1C(C)C
InChIInChI=1S/C27H31N5O2S/c1-16(2)22-8-7-19(13-17(22)3)31-26(33)18-5-4-6-21(14-18)34-23-10-12-30-25(28)24(23)27(35)32-20-9-11-29-15-20/h4-8,10,12-14,16,20,29H,9,11,15H2,1-3H3,(H2,28,30)(H,31,33)(H,32,35)
InChIKeyINMWDJUZTIBRQN-UHFFFAOYSA-N
MW489.65 g/mol
LogP4.77
Rot. Bonds7

About 3-[[2-amino-3-(pyrrolidin-3-ylcarbamothioyl)-4-pyridinyl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide

3-[[2-amino-3-(pyrrolidin-3-ylcarbamothioyl)-4-pyridinyl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide (PubChem CID 144991973) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 3-[[2-amino-3-(pyrrolidin-3-ylcarbamothioyl)-4-pyridinyl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name3-[[2-amino-3-(pyrrolidin-3-ylcarbamothioyl)-4-pyridinyl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide
PubChem CID144991973
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name3-[[2-amino-3-(pyrrolidin-3-ylcarbamothioyl)-4-pyridinyl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(Oc3ccnc(N)c3C(=S)NC3CCNC3)c2)ccc1C(C)C
InChIInChI=1S/C27H31N5O2S/c1-16(2)22-8-7-19(13-17(22)3)31-26(33)18-5-4-6-21(14-18)34-23-10-12-30-25(28)24(23)27(35)32-20-9-11-29-15-20/h4-8,10,12-14,16,20,29H,9,11,15H2,1-3H3,(H2,28,30)(H,31,33)(H,32,35)
InChIKeyINMWDJUZTIBRQN-UHFFFAOYSA-N
XLogP4.77
TPSA101.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-(pyrrolidin-3-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
CID 118623345
3-[[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide
CID 118623827
N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide
CID 118624071
3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide;hydrochloride
CID 71513578
2-(3-methyl-4-propan-2-ylphenoxy)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119454077
N-[2-[methyl(1-pyrrolidin-3-ylethyl)arsanyl]-1,3-benzoxazol-5-yl]-3-phenoxybenzamide
CID 87815749
N-(4-fluoro-3-methylphenyl)-3-(pyrrolidin-3-ylsulfamoyl)benzamide
CID 90044723
3-ethyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide
CID 142077467
N-piperidin-4-yl-3-pyridin-4-yloxybenzamide;dihydrochloride
CID 119386172
3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide
CID 153374189
N-[4-[[2-amino-3-(1,3-diazinan-2-yl)-4-pyridinyl]oxy]phenyl]-3-bromobenzamide
CID 70791648
N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide
CID 118623496

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-3-(pyrrolidin-3-ylcarbamothioyl)-4-pyridinyl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide?
The IUPAC name of 3-[[2-amino-3-(pyrrolidin-3-ylcarbamothioyl)-4-pyridinyl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide (CID 144991973) is 3-[[2-amino-3-(pyrrolidin-3-ylcarbamothioyl)-4-pyridinyl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 3-[[2-amino-3-(pyrrolidin-3-ylcarbamothioyl)-4-pyridinyl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide?
The canonical SMILES for 3-[[2-amino-3-(pyrrolidin-3-ylcarbamothioyl)-4-pyridinyl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide is Cc1cc(NC(=O)c2cccc(Oc3ccnc(N)c3C(=S)NC3CCNC3)c2)ccc1C(C)C.
What is the InChIKey of 3-[[2-amino-3-(pyrrolidin-3-ylcarbamothioyl)-4-pyridinyl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide?
The InChIKey is INMWDJUZTIBRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-16(2)22-8-7-19(13-17(22)3)31-26(33)18-5-4-6-21(14-18)34-23-10-12-30-25(28)24(23)27(35)32-20-9-11-29-15-20/h4-8,10,12-14,16,20,29H,9,11,15H2,1-3H3,(H2,28,30)(H,31,33)(H,32,35).
What are the key properties of 3-[[2-amino-3-(pyrrolidin-3-ylcarbamothioyl)-4-pyridinyl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide?
3-[[2-amino-3-(pyrrolidin-3-ylcarbamothioyl)-4-pyridinyl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide has a molecular weight of 489.65 g/mol, XLogP of 4.77, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-3-(pyrrolidin-3-ylcarbamothioyl)-4-pyridinyl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 144991973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).