6-[4-methyl-2-[[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-N-propan-2-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-isoindole-4-sulfonamide

C27H29F3N6O5S2 — CID 142752515

IUPAC6-[4-methyl-2-[[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-N-propan-2-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-isoindole-4-sulfonamide
SMILESCc1nc(Nc2cccc(N3CCCOC3=O)n2)sc1-c1cc2c(c(S(=O)(=O)NC(C)C)c1)C(=O)N([C@@H](C)C(F)(F)F)C2
InChIInChI=1S/C27H29F3N6O5S2/c1-14(2)34-43(39,40)19-12-17(11-18-13-36(24(37)22(18)19)16(4)27(28,29)30)23-15(3)31-25(42-23)33-20-7-5-8-21(32-20)35-9-6-10-41-26(35)38/h5,7-8,11-12,14,16,34H,6,9-10,13H2,1-4H3,(H,31,32,33)/t16-/m0/s1
InChIKeyKFNBJCXUFADQNW-INIZCTEOSA-N
MW638.69 g/mol
LogP5.20
Rot. Bonds8

About 6-[4-methyl-2-[[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-N-propan-2-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-isoindole-4-sulfonamide

6-[4-methyl-2-[[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-N-propan-2-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-isoindole-4-sulfonamide (PubChem CID 142752515) has the molecular formula C27H29F3N6O5S2 and a molecular weight of 638.69 g/mol. Its IUPAC name is 6-[4-methyl-2-[[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-N-propan-2-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-isoindole-4-sulfonamide.

Molecular Properties

Compound Name6-[4-methyl-2-[[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-N-propan-2-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-isoindole-4-sulfonamide
PubChem CID142752515
Molecular FormulaC27H29F3N6O5S2
Molecular Weight638.69 g/mol
Exact Mass638.16
IUPAC Name6-[4-methyl-2-[[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-N-propan-2-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-isoindole-4-sulfonamide
SMILESCc1nc(Nc2cccc(N3CCCOC3=O)n2)sc1-c1cc2c(c(S(=O)(=O)NC(C)C)c1)C(=O)N([C@@H](C)C(F)(F)F)C2
InChIInChI=1S/C27H29F3N6O5S2/c1-14(2)34-43(39,40)19-12-17(11-18-13-36(24(37)22(18)19)16(4)27(28,29)30)23-15(3)31-25(42-23)33-20-7-5-8-21(32-20)35-9-6-10-41-26(35)38/h5,7-8,11-12,14,16,34H,6,9-10,13H2,1-4H3,(H,31,32,33)/t16-/m0/s1
InChIKeyKFNBJCXUFADQNW-INIZCTEOSA-N
XLogP5.20
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.69
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-methyl-2-[[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-N-propan-2-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-isoindole-4-sulfonamide?
The IUPAC name of 6-[4-methyl-2-[[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-N-propan-2-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-isoindole-4-sulfonamide (CID 142752515) is 6-[4-methyl-2-[[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-N-propan-2-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-isoindole-4-sulfonamide.
What is the SMILES notation for 6-[4-methyl-2-[[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-N-propan-2-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-isoindole-4-sulfonamide?
The canonical SMILES for 6-[4-methyl-2-[[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-N-propan-2-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-isoindole-4-sulfonamide is Cc1nc(Nc2cccc(N3CCCOC3=O)n2)sc1-c1cc2c(c(S(=O)(=O)NC(C)C)c1)C(=O)N([C@@H](C)C(F)(F)F)C2.
What is the InChIKey of 6-[4-methyl-2-[[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-N-propan-2-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-isoindole-4-sulfonamide?
The InChIKey is KFNBJCXUFADQNW-INIZCTEOSA-N. The full InChI is InChI=1S/C27H29F3N6O5S2/c1-14(2)34-43(39,40)19-12-17(11-18-13-36(24(37)22(18)19)16(4)27(28,29)30)23-15(3)31-25(42-23)33-20-7-5-8-21(32-20)35-9-6-10-41-26(35)38/h5,7-8,11-12,14,16,34H,6,9-10,13H2,1-4H3,(H,31,32,33)/t16-/m0/s1.
What are the key properties of 6-[4-methyl-2-[[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-N-propan-2-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-isoindole-4-sulfonamide?
6-[4-methyl-2-[[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-N-propan-2-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-isoindole-4-sulfonamide has a molecular weight of 638.69 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-methyl-2-[[6-(2-oxo-1,3-oxazinan-3-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3-oxo-N-propan-2-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-isoindole-4-sulfonamide is sourced from PubChem (CID 142752515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).