N-methyl-4-[(2,5,9-trimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzamide

C19H19N7O2S — CID 155721827

IUPACN-methyl-4-[(2,5,9-trimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzamide
SMILESCNC(=O)c1ccc(Nc2ncc3c(n2)N(C)c2sc(C)nc2C(=O)N3C)cc1
InChIInChI=1S/C19H19N7O2S/c1-10-22-14-17(28)25(3)13-9-21-19(24-15(13)26(4)18(14)29-10)23-12-7-5-11(6-8-12)16(27)20-2/h5-9H,1-4H3,(H,20,27)(H,21,23,24)
InChIKeyAYUHHYUXPCKSKU-UHFFFAOYSA-N
MW409.48 g/mol
LogP2.70
Rot. Bonds3

About N-methyl-4-[(2,5,9-trimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzamide

N-methyl-4-[(2,5,9-trimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzamide (PubChem CID 155721827) has the molecular formula C19H19N7O2S and a molecular weight of 409.48 g/mol. Its IUPAC name is N-methyl-4-[(2,5,9-trimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(2,5,9-trimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzamide
PubChem CID155721827
Molecular FormulaC19H19N7O2S
Molecular Weight409.48 g/mol
Exact Mass409.13
IUPAC NameN-methyl-4-[(2,5,9-trimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzamide
SMILESCNC(=O)c1ccc(Nc2ncc3c(n2)N(C)c2sc(C)nc2C(=O)N3C)cc1
InChIInChI=1S/C19H19N7O2S/c1-10-22-14-17(28)25(3)13-9-21-19(24-15(13)26(4)18(14)29-10)23-12-7-5-11(6-8-12)16(27)20-2/h5-9H,1-4H3,(H,20,27)(H,21,23,24)
InChIKeyAYUHHYUXPCKSKU-UHFFFAOYSA-N
XLogP2.70
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-methyl-4-[(2,5,9-trimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzamide with MolForge

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Related Compounds

2-Ethyl-9-methyl-13-[2-(1,3-thiazol-2-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470733
3-amino-N-[4-(2-amino-6-methylpyrimidin-4-yl)-3-pyridinyl]-6-(1,3-thiazol-2-yl)pyridine-2-carboxamide
CID 127032072
4-acetamido-N-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]benzamide
CID 2460890
3-Benzoylamino-pyridine-2-carboxylic acid thiazol-2-ylamide
CID 11045566
4-(4-Methyl-3-oxo-3,4-dihydro-pyrido[2,3-b]pyrazin-2-ylamino)-N-thiophen-2-ylmethyl-benzamide
CID 11200159
5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-pyridin-2-yl-1,3-thiazole-4-carboxamide
CID 58548189
2,5,9-trimethyl-13-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155287529
2,5,9-Trimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 162515951
N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-4-propan-2-yl-1,3-thiazole-2-carboxamide
CID 66763564
6-cyclopropyl-N-[5-[[(1R)-1-phenylethyl]carbamoyl]thiophen-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 165415097
N-[3-(dimethylamino)propyl]-5-isopentyl-2-[[4-(isoquinoline-3-carbonylamino)-1-methyl-pyrrole-2-carbonyl]amino]thiazole-4-carboxamide
CID 23729901
2-amino-N-[(3-methyl-2-pyridinyl)methyl]-6-(4-methyl-1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 46225677

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(2,5,9-trimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzamide?
The IUPAC name of N-methyl-4-[(2,5,9-trimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzamide (CID 155721827) is N-methyl-4-[(2,5,9-trimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzamide.
What is the SMILES notation for N-methyl-4-[(2,5,9-trimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzamide?
The canonical SMILES for N-methyl-4-[(2,5,9-trimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzamide is CNC(=O)c1ccc(Nc2ncc3c(n2)N(C)c2sc(C)nc2C(=O)N3C)cc1.
What is the InChIKey of N-methyl-4-[(2,5,9-trimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzamide?
The InChIKey is AYUHHYUXPCKSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2S/c1-10-22-14-17(28)25(3)13-9-21-19(24-15(13)26(4)18(14)29-10)23-12-7-5-11(6-8-12)16(27)20-2/h5-9H,1-4H3,(H,20,27)(H,21,23,24).
What are the key properties of N-methyl-4-[(2,5,9-trimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzamide?
N-methyl-4-[(2,5,9-trimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzamide has a molecular weight of 409.48 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(2,5,9-trimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzamide is sourced from PubChem (CID 155721827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).