tert-butyl 4-[6-chloro-7-[5,7-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-benzothiazol-4-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate

C30H31ClF3N5O4S — CID 159475523

About tert-butyl 4-[6-chloro-7-[5,7-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-benzothiazol-4-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-7-[5,7-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-benzothiazol-4-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 159475523) has the molecular formula C30H31ClF3N5O4S and a molecular weight of 650.12 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-7-[5,7-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-benzothiazol-4-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-chloro-7-[5,7-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-benzothiazol-4-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 159475523
• Molecular Formula: C30H31ClF3N5O4S
• Molecular Weight: 650.12 g/mol
• Exact Mass: 649.17
• IUPAC Name: tert-butyl 4-[6-chloro-7-[5,7-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-benzothiazol-4-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)Cc1nc2c(-c3c(Cl)cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)ncnc4c3F)c(F)cc(F)c2s1
• InChI: InChI=1S/C30H31ClF3N5O4S/c1-29(2,3)42-20(40)13-19-37-25-22(17(32)12-18(33)26(25)44-19)21-16(31)11-15-24(23(21)34)35-14-36-27(15)38-7-9-39(10-8-38)28(41)43-30(4,5)6/h11-12,14H,7-10,13H2,1-6H3
• InChIKey: LWIGKHMJCVSCSH-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 97.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.12
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-7-[5,7-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-benzothiazol-4-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-chloro-7-[5,7-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-benzothiazol-4-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate (CID 159475523) is tert-butyl 4-[6-chloro-7-[5,7-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-benzothiazol-4-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-chloro-7-[5,7-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-benzothiazol-4-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-chloro-7-[5,7-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-benzothiazol-4-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)Cc1nc2c(-c3c(Cl)cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)ncnc4c3F)c(F)cc(F)c2s1.

What is the InChIKey of tert-butyl 4-[6-chloro-7-[5,7-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-benzothiazol-4-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is LWIGKHMJCVSCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N5O4S/c1-29(2,3)42-20(40)13-19-37-25-22(17(32)12-18(33)26(25)44-19)21-16(31)11-15-24(23(21)34)35-14-36-27(15)38-7-9-39(10-8-38)28(41)43-30(4,5)6/h11-12,14H,7-10,13H2,1-6H3.

What are the key properties of tert-butyl 4-[6-chloro-7-[5,7-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-benzothiazol-4-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[6-chloro-7-[5,7-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-benzothiazol-4-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 650.12 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-chloro-7-[5,7-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-benzothiazol-4-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 159475523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).