(2S)-4-[3-cyclopropyl-4-[[4-[4-(oxetan-3-yl)-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,1-dimethylpiperazine-2-carboxamide

C31H34F3N7O5S2 — CID 168889475

About (2S)-4-[3-cyclopropyl-4-[[4-[4-(oxetan-3-yl)-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,1-dimethylpiperazine-2-carboxamide

(2S)-4-[3-cyclopropyl-4-[[4-[4-(oxetan-3-yl)-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,1-dimethylpiperazine-2-carboxamide (PubChem CID 168889475) has the molecular formula C31H34F3N7O5S2 and a molecular weight of 705.78 g/mol. Its IUPAC name is (2S)-4-[3-cyclopropyl-4-[[4-[4-(oxetan-3-yl)-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,1-dimethylpiperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[3-cyclopropyl-4-[[4-[4-(oxetan-3-yl)-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,1-dimethylpiperazine-2-carboxamide
• PubChem CID: 168889475
• Molecular Formula: C31H34F3N7O5S2
• Molecular Weight: 705.78 g/mol
• Exact Mass: 705.20
• IUPAC Name: (2S)-4-[3-cyclopropyl-4-[[4-[4-(oxetan-3-yl)-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,1-dimethylpiperazine-2-carboxamide
• SMILES: CNC(=O)[C@@H]1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4COC4)CCS5(=O)=O)n3)c(C3CC3)c2)CCN1C
• InChI: InChI=1S/C31H34F3N7O5S2/c1-35-28(42)23-14-40(8-7-39(23)2)18-5-6-22(20(11-18)17-3-4-17)37-30-36-13-21(31(32,33)34)26(38-30)24-12-25-27(47-24)29(43)41(19-15-46-16-19)9-10-48(25,44)45/h5-6,11-13,17,19,23H,3-4,7-10,14-16H2,1-2H3,(H,35,42)(H,36,37,38)/t23-/m0/s1
• InChIKey: DBYUIIJFVLEDKZ-QHCPKHFHSA-N
• XLogP: 3.34
• TPSA: 137.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.78
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-cyclopropyl-4-[[4-[4-(oxetan-3-yl)-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,1-dimethylpiperazine-2-carboxamide?

The IUPAC name of (2S)-4-[3-cyclopropyl-4-[[4-[4-(oxetan-3-yl)-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,1-dimethylpiperazine-2-carboxamide (CID 168889475) is (2S)-4-[3-cyclopropyl-4-[[4-[4-(oxetan-3-yl)-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,1-dimethylpiperazine-2-carboxamide.

What is the SMILES notation for (2S)-4-[3-cyclopropyl-4-[[4-[4-(oxetan-3-yl)-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,1-dimethylpiperazine-2-carboxamide?

The canonical SMILES for (2S)-4-[3-cyclopropyl-4-[[4-[4-(oxetan-3-yl)-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,1-dimethylpiperazine-2-carboxamide is CNC(=O)[C@@H]1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4COC4)CCS5(=O)=O)n3)c(C3CC3)c2)CCN1C.

What is the InChIKey of (2S)-4-[3-cyclopropyl-4-[[4-[4-(oxetan-3-yl)-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,1-dimethylpiperazine-2-carboxamide?

The InChIKey is DBYUIIJFVLEDKZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H34F3N7O5S2/c1-35-28(42)23-14-40(8-7-39(23)2)18-5-6-22(20(11-18)17-3-4-17)37-30-36-13-21(31(32,33)34)26(38-30)24-12-25-27(47-24)29(43)41(19-15-46-16-19)9-10-48(25,44)45/h5-6,11-13,17,19,23H,3-4,7-10,14-16H2,1-2H3,(H,35,42)(H,36,37,38)/t23-/m0/s1.

What are the key properties of (2S)-4-[3-cyclopropyl-4-[[4-[4-(oxetan-3-yl)-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,1-dimethylpiperazine-2-carboxamide?

(2S)-4-[3-cyclopropyl-4-[[4-[4-(oxetan-3-yl)-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,1-dimethylpiperazine-2-carboxamide has a molecular weight of 705.78 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[3-cyclopropyl-4-[[4-[4-(oxetan-3-yl)-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,1-dimethylpiperazine-2-carboxamide is sourced from PubChem (CID 168889475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).