N-tert-butyl-2-[3-(N-carbamoyl-3-methylanilino)-2-oxo-7-phenyl-5-thiophen-3-ylazepan-1-yl]acetamide

C30H36N4O3S — CID 54126865

IUPACN-tert-butyl-2-[3-(N-carbamoyl-3-methylanilino)-2-oxo-7-phenyl-5-thiophen-3-ylazepan-1-yl]acetamide
SMILESCc1cccc(N(C(N)=O)C2CC(c3ccsc3)CC(c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIInChI=1S/C30H36N4O3S/c1-20-9-8-12-24(15-20)34(29(31)37)26-17-23(22-13-14-38-19-22)16-25(21-10-6-5-7-11-21)33(28(26)36)18-27(35)32-30(2,3)4/h5-15,19,23,25-26H,16-18H2,1-4H3,(H2,31,37)(H,32,35)
InChIKeyNROOXCUJKBFRCO-UHFFFAOYSA-N
MW532.71 g/mol
LogP5.37
Rot. Bonds6

About N-tert-butyl-2-[3-(N-carbamoyl-3-methylanilino)-2-oxo-7-phenyl-5-thiophen-3-ylazepan-1-yl]acetamide

N-tert-butyl-2-[3-(N-carbamoyl-3-methylanilino)-2-oxo-7-phenyl-5-thiophen-3-ylazepan-1-yl]acetamide (PubChem CID 54126865) has the molecular formula C30H36N4O3S and a molecular weight of 532.71 g/mol. Its IUPAC name is N-tert-butyl-2-[3-(N-carbamoyl-3-methylanilino)-2-oxo-7-phenyl-5-thiophen-3-ylazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-(N-carbamoyl-3-methylanilino)-2-oxo-7-phenyl-5-thiophen-3-ylazepan-1-yl]acetamide
PubChem CID54126865
Molecular FormulaC30H36N4O3S
Molecular Weight532.71 g/mol
Exact Mass532.25
IUPAC NameN-tert-butyl-2-[3-(N-carbamoyl-3-methylanilino)-2-oxo-7-phenyl-5-thiophen-3-ylazepan-1-yl]acetamide
SMILESCc1cccc(N(C(N)=O)C2CC(c3ccsc3)CC(c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIInChI=1S/C30H36N4O3S/c1-20-9-8-12-24(15-20)34(29(31)37)26-17-23(22-13-14-38-19-22)16-25(21-10-6-5-7-11-21)33(28(26)36)18-27(35)32-30(2,3)4/h5-15,19,23,25-26H,16-18H2,1-4H3,(H2,31,37)(H,32,35)
InChIKeyNROOXCUJKBFRCO-UHFFFAOYSA-N
XLogP5.37
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.71
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-(N-carbamoyl-3-methylanilino)-2-oxo-7-phenyl-5-thiophen-3-ylazepan-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[3-(N-carbamoyl-3-methylanilino)-2-oxo-7-phenyl-5-thiophen-3-ylazepan-1-yl]acetamide (CID 54126865) is N-tert-butyl-2-[3-(N-carbamoyl-3-methylanilino)-2-oxo-7-phenyl-5-thiophen-3-ylazepan-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[3-(N-carbamoyl-3-methylanilino)-2-oxo-7-phenyl-5-thiophen-3-ylazepan-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[3-(N-carbamoyl-3-methylanilino)-2-oxo-7-phenyl-5-thiophen-3-ylazepan-1-yl]acetamide is Cc1cccc(N(C(N)=O)C2CC(c3ccsc3)CC(c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1.
What is the InChIKey of N-tert-butyl-2-[3-(N-carbamoyl-3-methylanilino)-2-oxo-7-phenyl-5-thiophen-3-ylazepan-1-yl]acetamide?
The InChIKey is NROOXCUJKBFRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3S/c1-20-9-8-12-24(15-20)34(29(31)37)26-17-23(22-13-14-38-19-22)16-25(21-10-6-5-7-11-21)33(28(26)36)18-27(35)32-30(2,3)4/h5-15,19,23,25-26H,16-18H2,1-4H3,(H2,31,37)(H,32,35).
What are the key properties of N-tert-butyl-2-[3-(N-carbamoyl-3-methylanilino)-2-oxo-7-phenyl-5-thiophen-3-ylazepan-1-yl]acetamide?
N-tert-butyl-2-[3-(N-carbamoyl-3-methylanilino)-2-oxo-7-phenyl-5-thiophen-3-ylazepan-1-yl]acetamide has a molecular weight of 532.71 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-(N-carbamoyl-3-methylanilino)-2-oxo-7-phenyl-5-thiophen-3-ylazepan-1-yl]acetamide is sourced from PubChem (CID 54126865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).