2-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

C24H33N5O2S2 — CID 46610514

IUPAC2-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCCC(C)n1c(SC(C)C(=O)Nc2c(C)nn(C)c2C)nc2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C24H33N5O2S2/c1-7-13(2)29-23(31)19-17-11-9-8-10-12-18(17)33-22(19)26-24(29)32-16(5)21(30)25-20-14(3)27-28(6)15(20)4/h13,16H,7-12H2,1-6H3,(H,25,30)
InChIKeyLNHGDJGBEUWXNU-UHFFFAOYSA-N
MW487.70 g/mol
LogP5.17
Rot. Bonds6

About 2-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

2-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 46610514) has the molecular formula C24H33N5O2S2 and a molecular weight of 487.70 g/mol. Its IUPAC name is 2-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name2-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID46610514
Molecular FormulaC24H33N5O2S2
Molecular Weight487.70 g/mol
Exact Mass487.21
IUPAC Name2-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCCC(C)n1c(SC(C)C(=O)Nc2c(C)nn(C)c2C)nc2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C24H33N5O2S2/c1-7-13(2)29-23(31)19-17-11-9-8-10-12-18(17)33-22(19)26-24(29)32-16(5)21(30)25-20-14(3)27-28(6)15(20)4/h13,16H,7-12H2,1-6H3,(H,25,30)
InChIKeyLNHGDJGBEUWXNU-UHFFFAOYSA-N
XLogP5.17
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.70
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide with MolForge

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Related Compounds

2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 112785327
N-(2,6-dimethylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 55419217
(2S)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7739034
4-butan-2-yl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 112771165
(2R)-N-cyclopentyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2633626
(2S)-N-carbamoyl-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2639806
5-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]pentanenitrile
CID 112774293
(2S)-N-carbamoyl-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7817319
(2S)-N-(methylcarbamoyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 7876906
(2S)-N-(ethylcarbamoyl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 2648076
(2R)-N-(2-fluorophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 2491383
N-(2-bromo-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 46623491

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of 2-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 46610514) is 2-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for 2-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for 2-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is CCC(C)n1c(SC(C)C(=O)Nc2c(C)nn(C)c2C)nc2sc3c(c2c1=O)CCCCC3.
What is the InChIKey of 2-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is LNHGDJGBEUWXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2S2/c1-7-13(2)29-23(31)19-17-11-9-8-10-12-18(17)33-22(19)26-24(29)32-16(5)21(30)25-20-14(3)27-28(6)15(20)4/h13,16H,7-12H2,1-6H3,(H,25,30).
What are the key properties of 2-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
2-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 487.70 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 46610514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).