2-(2-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-(2-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide

C28H33N7O4S2 — CID 134366781

IUPAC2-(2-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-(2-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide
SMILESCNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCCNCC4=O)n3)nc2C)cc2c1C(=O)N(CCC1CC1)C2
InChIInChI=1S/C28H33N7O4S2/c1-17-26(40-28(31-17)33-22-5-3-6-23(32-22)35-11-4-10-30-15-24(35)36)19-13-20-16-34(12-9-18-7-8-18)27(37)25(20)21(14-19)41(38,39)29-2/h3,5-6,13-14,18,29-30H,4,7-12,15-16H2,1-2H3,(H,31,32,33)
InChIKeyNFTCUABSLBGGET-UHFFFAOYSA-N
MW595.75 g/mol
LogP3.25
Rot. Bonds9

About 2-(2-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-(2-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide

2-(2-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-(2-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide (PubChem CID 134366781) has the molecular formula C28H33N7O4S2 and a molecular weight of 595.75 g/mol. Its IUPAC name is 2-(2-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-(2-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide.

Molecular Properties

Compound Name2-(2-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-(2-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide
PubChem CID134366781
Molecular FormulaC28H33N7O4S2
Molecular Weight595.75 g/mol
Exact Mass595.20
IUPAC Name2-(2-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-(2-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide
SMILESCNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCCNCC4=O)n3)nc2C)cc2c1C(=O)N(CCC1CC1)C2
InChIInChI=1S/C28H33N7O4S2/c1-17-26(40-28(31-17)33-22-5-3-6-23(32-22)35-11-4-10-30-15-24(35)36)19-13-20-16-34(12-9-18-7-8-18)27(37)25(20)21(14-19)41(38,39)29-2/h3,5-6,13-14,18,29-30H,4,7-12,15-16H2,1-2H3,(H,31,32,33)
InChIKeyNFTCUABSLBGGET-UHFFFAOYSA-N
XLogP3.25
TPSA136.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.75
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-(2-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-(2-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-(2-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide?
The IUPAC name of 2-(2-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-(2-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide (CID 134366781) is 2-(2-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-(2-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide.
What is the SMILES notation for 2-(2-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-(2-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide?
The canonical SMILES for 2-(2-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-(2-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide is CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCCNCC4=O)n3)nc2C)cc2c1C(=O)N(CCC1CC1)C2.
What is the InChIKey of 2-(2-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-(2-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide?
The InChIKey is NFTCUABSLBGGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O4S2/c1-17-26(40-28(31-17)33-22-5-3-6-23(32-22)35-11-4-10-30-15-24(35)36)19-13-20-16-34(12-9-18-7-8-18)27(37)25(20)21(14-19)41(38,39)29-2/h3,5-6,13-14,18,29-30H,4,7-12,15-16H2,1-2H3,(H,31,32,33).
What are the key properties of 2-(2-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-(2-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide?
2-(2-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-(2-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide has a molecular weight of 595.75 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylethyl)-N-methyl-6-[4-methyl-2-[[6-(2-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-1H-isoindole-4-sulfonamide is sourced from PubChem (CID 134366781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).