3-bromo-N-[(2R)-1-pyridin-2-ylpropan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

C19H19BrN4OS — CID 145417904

IUPAC3-bromo-N-[(2R)-1-pyridin-2-ylpropan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
SMILESC[C@H](Cc1ccccn1)NC(=O)c1cc2c(s1)CCCn1ncc(Br)c1-2
InChIInChI=1S/C19H19BrN4OS/c1-12(9-13-5-2-3-7-21-13)23-19(25)17-10-14-16(26-17)6-4-8-24-18(14)15(20)11-22-24/h2-3,5,7,10-12H,4,6,8-9H2,1H3,(H,23,25)/t12-/m1/s1
InChIKeyCKKQSRYBBZRHIH-GFCCVEGCSA-N
MW431.36 g/mol
LogP4.08
Rot. Bonds4

About 3-bromo-N-[(2R)-1-pyridin-2-ylpropan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

3-bromo-N-[(2R)-1-pyridin-2-ylpropan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (PubChem CID 145417904) has the molecular formula C19H19BrN4OS and a molecular weight of 431.36 g/mol. Its IUPAC name is 3-bromo-N-[(2R)-1-pyridin-2-ylpropan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(2R)-1-pyridin-2-ylpropan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
PubChem CID145417904
Molecular FormulaC19H19BrN4OS
Molecular Weight431.36 g/mol
Exact Mass430.05
IUPAC Name3-bromo-N-[(2R)-1-pyridin-2-ylpropan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
SMILESC[C@H](Cc1ccccn1)NC(=O)c1cc2c(s1)CCCn1ncc(Br)c1-2
InChIInChI=1S/C19H19BrN4OS/c1-12(9-13-5-2-3-7-21-13)23-19(25)17-10-14-16(26-17)6-4-8-24-18(14)15(20)11-22-24/h2-3,5,7,10-12H,4,6,8-9H2,1H3,(H,23,25)/t12-/m1/s1
InChIKeyCKKQSRYBBZRHIH-GFCCVEGCSA-N
XLogP4.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-bromo-N-[(2R)-1-pyridin-2-ylpropan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide with MolForge

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Related Compounds

bis(N-[(2S)-1-amino-3-(2,3,4-trifluorophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide);2-[(2S)-2-amino-3-(2,3,4-trifluorophenyl)propyl]isoindole-1,3-dione;3-bromo-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trifluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid
CID 159123260
N-[(2S)-4-amino-1-(3-fluorophenyl)butan-2-yl]-3-(trifluoromethyl)-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 139355488
(3S)-4-amino-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-3-phenylbutan-1-one
CID 158048293
4-fluoro-N-[(2S)-1-pyridin-2-ylpropan-2-yl]-1H-indole-2-carboxamide
CID 92582134
N-butan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 60629228
4-(5-chloro-2-methylphenyl)-N-[(2S)-1-pyridin-2-ylpropan-2-yl]piperazine-1-carboxamide
CID 126427446
4-(cyclopropanecarbonyl)-N-(2-pyridin-2-ylethyl)-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxamide
CID 97442346
N-[2-oxo-2-[[(1S)-1-pyridin-2-ylethyl]amino]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 95146737
N-(4-bromobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 83179713
4,5-dibromo-N-[1-(2-methylphenyl)propan-2-yl]thiophene-2-carboxamide
CID 80536486
N-[(2R)-1-hydroxypropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79027802
N-[(1R)-1-phenylethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9032455

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2R)-1-pyridin-2-ylpropan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
The IUPAC name of 3-bromo-N-[(2R)-1-pyridin-2-ylpropan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (CID 145417904) is 3-bromo-N-[(2R)-1-pyridin-2-ylpropan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.
What is the SMILES notation for 3-bromo-N-[(2R)-1-pyridin-2-ylpropan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
The canonical SMILES for 3-bromo-N-[(2R)-1-pyridin-2-ylpropan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is C[C@H](Cc1ccccn1)NC(=O)c1cc2c(s1)CCCn1ncc(Br)c1-2.
What is the InChIKey of 3-bromo-N-[(2R)-1-pyridin-2-ylpropan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
The InChIKey is CKKQSRYBBZRHIH-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19BrN4OS/c1-12(9-13-5-2-3-7-21-13)23-19(25)17-10-14-16(26-17)6-4-8-24-18(14)15(20)11-22-24/h2-3,5,7,10-12H,4,6,8-9H2,1H3,(H,23,25)/t12-/m1/s1.
What are the key properties of 3-bromo-N-[(2R)-1-pyridin-2-ylpropan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
3-bromo-N-[(2R)-1-pyridin-2-ylpropan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide has a molecular weight of 431.36 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2R)-1-pyridin-2-ylpropan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is sourced from PubChem (CID 145417904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).