(11E)-12-(4-bromophenyl)-N-(2-oxoazepan-3-yl)-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide

C29H27BrN2O2S — CID 145482438

IUPAC(11E)-12-(4-bromophenyl)-N-(2-oxoazepan-3-yl)-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide
SMILESO=C(NC1CCCCNC1=O)c1ccc2c(c1)CC/C=C(\c1ccc(Br)cc1)c1ccccc1S2
InChIInChI=1S/C29H27BrN2O2S/c30-22-14-11-19(12-15-22)23-8-5-6-20-18-21(28(33)32-25-9-3-4-17-31-29(25)34)13-16-26(20)35-27-10-2-1-7-24(23)27/h1-2,7-8,10-16,18,25H,3-6,9,17H2,(H,31,34)(H,32,33)/b23-8+
InChIKeyUIEOLVJZNKRUDE-LIMNOBDPSA-N
MW547.52 g/mol
LogP6.38
Rot. Bonds3

About (11E)-12-(4-bromophenyl)-N-(2-oxoazepan-3-yl)-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide

(11E)-12-(4-bromophenyl)-N-(2-oxoazepan-3-yl)-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide (PubChem CID 145482438) has the molecular formula C29H27BrN2O2S and a molecular weight of 547.52 g/mol. Its IUPAC name is (11E)-12-(4-bromophenyl)-N-(2-oxoazepan-3-yl)-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide.

Molecular Properties

Compound Name(11E)-12-(4-bromophenyl)-N-(2-oxoazepan-3-yl)-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide
PubChem CID145482438
Molecular FormulaC29H27BrN2O2S
Molecular Weight547.52 g/mol
Exact Mass546.10
IUPAC Name(11E)-12-(4-bromophenyl)-N-(2-oxoazepan-3-yl)-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide
SMILESO=C(NC1CCCCNC1=O)c1ccc2c(c1)CC/C=C(\c1ccc(Br)cc1)c1ccccc1S2
InChIInChI=1S/C29H27BrN2O2S/c30-22-14-11-19(12-15-22)23-8-5-6-20-18-21(28(33)32-25-9-3-4-17-31-29(25)34)13-16-26(20)35-27-10-2-1-7-24(23)27/h1-2,7-8,10-16,18,25H,3-6,9,17H2,(H,31,34)(H,32,33)/b23-8+
InChIKeyUIEOLVJZNKRUDE-LIMNOBDPSA-N
XLogP6.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.52
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (11E)-12-(4-bromophenyl)-N-(2-oxoazepan-3-yl)-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide with MolForge

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Related Compounds

6-[(4-chlorophenyl)methylimino]-N-(2-oxoazepan-3-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane;prop-1-ene
CID 145482908
N-[(3R)-2-oxoazepan-3-yl]-1H-indole-6-carboxamide
CID 6713907
4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide
CID 102851110
N-(2-ethoxyethyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482640
4-chloro-N-(2-oxopiperidin-3-yl)benzamide
CID 3531239
6-(3-bromophenoxy)-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide
CID 55814280
3-methoxy-N-(2-oxoazepan-3-yl)benzamide
CID 15069514
N-(2-oxoazepan-3-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 71891205
4-chloro-3-iodo-N-(2-oxopiperidin-3-yl)benzamide
CID 47478589
N-(2-oxoazepan-3-yl)-3-phenylthiophene-2-carboxamide
CID 51089156
4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid
CID 94349391
N-[(3S)-2-oxoazepan-3-yl]-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 97198109

Frequently Asked Questions

What is the IUPAC name of (11E)-12-(4-bromophenyl)-N-(2-oxoazepan-3-yl)-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide?
The IUPAC name of (11E)-12-(4-bromophenyl)-N-(2-oxoazepan-3-yl)-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide (CID 145482438) is (11E)-12-(4-bromophenyl)-N-(2-oxoazepan-3-yl)-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide.
What is the SMILES notation for (11E)-12-(4-bromophenyl)-N-(2-oxoazepan-3-yl)-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide?
The canonical SMILES for (11E)-12-(4-bromophenyl)-N-(2-oxoazepan-3-yl)-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide is O=C(NC1CCCCNC1=O)c1ccc2c(c1)CC/C=C(\c1ccc(Br)cc1)c1ccccc1S2.
What is the InChIKey of (11E)-12-(4-bromophenyl)-N-(2-oxoazepan-3-yl)-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide?
The InChIKey is UIEOLVJZNKRUDE-LIMNOBDPSA-N. The full InChI is InChI=1S/C29H27BrN2O2S/c30-22-14-11-19(12-15-22)23-8-5-6-20-18-21(28(33)32-25-9-3-4-17-31-29(25)34)13-16-26(20)35-27-10-2-1-7-24(23)27/h1-2,7-8,10-16,18,25H,3-6,9,17H2,(H,31,34)(H,32,33)/b23-8+.
What are the key properties of (11E)-12-(4-bromophenyl)-N-(2-oxoazepan-3-yl)-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide?
(11E)-12-(4-bromophenyl)-N-(2-oxoazepan-3-yl)-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide has a molecular weight of 547.52 g/mol, XLogP of 6.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-12-(4-bromophenyl)-N-(2-oxoazepan-3-yl)-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide is sourced from PubChem (CID 145482438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).