2-(3-bromophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[2-(3-bromophenyl)acetyl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C31H31Br2N5O2S2 — CID 144630905

IUPAC2-(3-bromophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[2-(3-bromophenyl)acetyl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1cccc(Br)c1)Nc1nnc([C@H]2CCC[C@H](c3nnc(CC4CCC4C(=O)Cc4cccc(Br)c4)s3)C2)s1
InChIInChI=1S/C31H31Br2N5O2S2/c32-23-8-1-4-18(12-23)14-26(39)25-11-10-20(25)17-28-35-36-29(41-28)21-6-3-7-22(16-21)30-37-38-31(42-30)34-27(40)15-19-5-2-9-24(33)13-19/h1-2,4-5,8-9,12-13,20-22,25H,3,6-7,10-11,14-17H2,(H,34,38,40)/t20?,21-,22-,25?/m0/s1
InChIKeySCPWUECXFKEOKP-NFJKTXFASA-N
MW729.56 g/mol
LogP7.92
Rot. Bonds10

About 2-(3-bromophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[2-(3-bromophenyl)acetyl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(3-bromophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[2-(3-bromophenyl)acetyl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 144630905) has the molecular formula C31H31Br2N5O2S2 and a molecular weight of 729.56 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[2-(3-bromophenyl)acetyl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[2-(3-bromophenyl)acetyl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID144630905
Molecular FormulaC31H31Br2N5O2S2
Molecular Weight729.56 g/mol
Exact Mass727.03
IUPAC Name2-(3-bromophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[2-(3-bromophenyl)acetyl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1cccc(Br)c1)Nc1nnc([C@H]2CCC[C@H](c3nnc(CC4CCC4C(=O)Cc4cccc(Br)c4)s3)C2)s1
InChIInChI=1S/C31H31Br2N5O2S2/c32-23-8-1-4-18(12-23)14-26(39)25-11-10-20(25)17-28-35-36-29(41-28)21-6-3-7-22(16-21)30-37-38-31(42-30)34-27(40)15-19-5-2-9-24(33)13-19/h1-2,4-5,8-9,12-13,20-22,25H,3,6-7,10-11,14-17H2,(H,34,38,40)/t20?,21-,22-,25?/m0/s1
InChIKeySCPWUECXFKEOKP-NFJKTXFASA-N
XLogP7.92
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.56
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(3-bromophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[2-(3-bromophenyl)acetyl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[2-(3-bromophenyl)acetyl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(3-bromophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[2-(3-bromophenyl)acetyl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 144630905) is 2-(3-bromophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[2-(3-bromophenyl)acetyl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3-bromophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[2-(3-bromophenyl)acetyl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(3-bromophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[2-(3-bromophenyl)acetyl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1cccc(Br)c1)Nc1nnc([C@H]2CCC[C@H](c3nnc(CC4CCC4C(=O)Cc4cccc(Br)c4)s3)C2)s1.
What is the InChIKey of 2-(3-bromophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[2-(3-bromophenyl)acetyl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is SCPWUECXFKEOKP-NFJKTXFASA-N. The full InChI is InChI=1S/C31H31Br2N5O2S2/c32-23-8-1-4-18(12-23)14-26(39)25-11-10-20(25)17-28-35-36-29(41-28)21-6-3-7-22(16-21)30-37-38-31(42-30)34-27(40)15-19-5-2-9-24(33)13-19/h1-2,4-5,8-9,12-13,20-22,25H,3,6-7,10-11,14-17H2,(H,34,38,40)/t20?,21-,22-,25?/m0/s1.
What are the key properties of 2-(3-bromophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[2-(3-bromophenyl)acetyl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(3-bromophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[2-(3-bromophenyl)acetyl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 729.56 g/mol, XLogP of 7.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-[5-[(1S,3S)-3-[5-[[2-[2-(3-bromophenyl)acetyl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 144630905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).