tert-butyl 4-[[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate

C27H36N4O4S — CID 69210112

IUPACtert-butyl 4-[[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate
SMILESCc1cc(C(=O)N2CCCCc3sccc32)ccc1CNC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H36N4O4S/c1-19-17-20(24(32)31-11-6-5-7-23-22(31)10-16-36-23)8-9-21(19)18-28-25(33)29-12-14-30(15-13-29)26(34)35-27(2,3)4/h8-10,16-17H,5-7,11-15,18H2,1-4H3,(H,28,33)
InChIKeyMVQZXDBSYKILID-UHFFFAOYSA-N
MW512.68 g/mol
LogP4.80
Rot. Bonds3

About tert-butyl 4-[[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate

tert-butyl 4-[[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate (PubChem CID 69210112) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is tert-butyl 4-[[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate
PubChem CID69210112
Molecular FormulaC27H36N4O4S
Molecular Weight512.68 g/mol
Exact Mass512.25
IUPAC Nametert-butyl 4-[[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate
SMILESCc1cc(C(=O)N2CCCCc3sccc32)ccc1CNC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H36N4O4S/c1-19-17-20(24(32)31-11-6-5-7-23-22(31)10-16-36-23)8-9-21(19)18-28-25(33)29-12-14-30(15-13-29)26(34)35-27(2,3)4/h8-10,16-17H,5-7,11-15,18H2,1-4H3,(H,28,33)
InChIKeyMVQZXDBSYKILID-UHFFFAOYSA-N
XLogP4.80
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate (CID 69210112) is tert-butyl 4-[[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate is Cc1cc(C(=O)N2CCCCc3sccc32)ccc1CNC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is MVQZXDBSYKILID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-19-17-20(24(32)31-11-6-5-7-23-22(31)10-16-36-23)8-9-21(19)18-28-25(33)29-12-14-30(15-13-29)26(34)35-27(2,3)4/h8-10,16-17H,5-7,11-15,18H2,1-4H3,(H,28,33).
What are the key properties of tert-butyl 4-[[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 512.68 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 69210112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).