(13-benzyl-1,9-dithia-5,13-diazacyclohexadec-5-yl)-[3,5-bis(13-benzyl-1,9-dithia-5,13-diazacyclohexadecane-5-carbonyl)phenyl]methanone

C66H96N6O3S6 — CID 10582187

IUPAC(13-benzyl-1,9-dithia-5,13-diazacyclohexadec-5-yl)-[3,5-bis(13-benzyl-1,9-dithia-5,13-diazacyclohexadecane-5-carbonyl)phenyl]methanone
SMILESO=C(c1cc(C(=O)N2CCCSCCCN(Cc3ccccc3)CCCSCCC2)cc(C(=O)N2CCCSCCCN(Cc3ccccc3)CCCSCCC2)c1)N1CCCSCCCN(Cc2ccccc2)CCCSCCC1
InChIInChI=1S/C66H96N6O3S6/c73-64(70-34-16-46-76-40-10-28-67(29-11-41-77-47-17-35-70)55-58-22-4-1-5-23-58)61-52-62(65(74)71-36-18-48-78-42-12-30-68(31-13-43-79-49-19-37-71)56-59-24-6-2-7-25-59)54-63(53-61)66(75)72-38-20-50-80-44-14-32-69(33-15-45-81-51-21-39-72)57-60-26-8-3-9-27-60/h1-9,22-27,52-54H,10-21,28-51,55-57H2
InChIKeySOKFOMHLDOAEJQ-UHFFFAOYSA-N
MW1213.93 g/mol
LogP13.64
Rot. Bonds9

About (13-benzyl-1,9-dithia-5,13-diazacyclohexadec-5-yl)-[3,5-bis(13-benzyl-1,9-dithia-5,13-diazacyclohexadecane-5-carbonyl)phenyl]methanone

(13-benzyl-1,9-dithia-5,13-diazacyclohexadec-5-yl)-[3,5-bis(13-benzyl-1,9-dithia-5,13-diazacyclohexadecane-5-carbonyl)phenyl]methanone (PubChem CID 10582187) has the molecular formula C66H96N6O3S6 and a molecular weight of 1213.93 g/mol. Its IUPAC name is (13-benzyl-1,9-dithia-5,13-diazacyclohexadec-5-yl)-[3,5-bis(13-benzyl-1,9-dithia-5,13-diazacyclohexadecane-5-carbonyl)phenyl]methanone.

Molecular Properties

Compound Name(13-benzyl-1,9-dithia-5,13-diazacyclohexadec-5-yl)-[3,5-bis(13-benzyl-1,9-dithia-5,13-diazacyclohexadecane-5-carbonyl)phenyl]methanone
PubChem CID10582187
Molecular FormulaC66H96N6O3S6
Molecular Weight1213.93 g/mol
Exact Mass1212.59
IUPAC Name(13-benzyl-1,9-dithia-5,13-diazacyclohexadec-5-yl)-[3,5-bis(13-benzyl-1,9-dithia-5,13-diazacyclohexadecane-5-carbonyl)phenyl]methanone
SMILESO=C(c1cc(C(=O)N2CCCSCCCN(Cc3ccccc3)CCCSCCC2)cc(C(=O)N2CCCSCCCN(Cc3ccccc3)CCCSCCC2)c1)N1CCCSCCCN(Cc2ccccc2)CCCSCCC1
InChIInChI=1S/C66H96N6O3S6/c73-64(70-34-16-46-76-40-10-28-67(29-11-41-77-47-17-35-70)55-58-22-4-1-5-23-58)61-52-62(65(74)71-36-18-48-78-42-12-30-68(31-13-43-79-49-19-37-71)56-59-24-6-2-7-25-59)54-63(53-61)66(75)72-38-20-50-80-44-14-32-69(33-15-45-81-51-21-39-72)57-60-26-8-3-9-27-60/h1-9,22-27,52-54H,10-21,28-51,55-57H2
InChIKeySOKFOMHLDOAEJQ-UHFFFAOYSA-N
XLogP13.64
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.93
LogP ≤ 513.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (13-benzyl-1,9-dithia-5,13-diazacyclohexadec-5-yl)-[3,5-bis(13-benzyl-1,9-dithia-5,13-diazacyclohexadecane-5-carbonyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
CID 23765712
[4-(1,9-dithia-5,13-diazacyclohexadec-5-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone
CID 10603303
[4-(1,7-dithia-4,11-diazacyclotetradec-11-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone
CID 10697922
(4-benzyl-1,4-diazepan-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 30898510
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
CID 32912923
(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
CID 18157465
(4-benzylpiperazin-1-yl)-pyrimidin-5-ylmethanone
CID 110853065

Frequently Asked Questions

What is the IUPAC name of (13-benzyl-1,9-dithia-5,13-diazacyclohexadec-5-yl)-[3,5-bis(13-benzyl-1,9-dithia-5,13-diazacyclohexadecane-5-carbonyl)phenyl]methanone?
The IUPAC name of (13-benzyl-1,9-dithia-5,13-diazacyclohexadec-5-yl)-[3,5-bis(13-benzyl-1,9-dithia-5,13-diazacyclohexadecane-5-carbonyl)phenyl]methanone (CID 10582187) is (13-benzyl-1,9-dithia-5,13-diazacyclohexadec-5-yl)-[3,5-bis(13-benzyl-1,9-dithia-5,13-diazacyclohexadecane-5-carbonyl)phenyl]methanone.
What is the SMILES notation for (13-benzyl-1,9-dithia-5,13-diazacyclohexadec-5-yl)-[3,5-bis(13-benzyl-1,9-dithia-5,13-diazacyclohexadecane-5-carbonyl)phenyl]methanone?
The canonical SMILES for (13-benzyl-1,9-dithia-5,13-diazacyclohexadec-5-yl)-[3,5-bis(13-benzyl-1,9-dithia-5,13-diazacyclohexadecane-5-carbonyl)phenyl]methanone is O=C(c1cc(C(=O)N2CCCSCCCN(Cc3ccccc3)CCCSCCC2)cc(C(=O)N2CCCSCCCN(Cc3ccccc3)CCCSCCC2)c1)N1CCCSCCCN(Cc2ccccc2)CCCSCCC1.
What is the InChIKey of (13-benzyl-1,9-dithia-5,13-diazacyclohexadec-5-yl)-[3,5-bis(13-benzyl-1,9-dithia-5,13-diazacyclohexadecane-5-carbonyl)phenyl]methanone?
The InChIKey is SOKFOMHLDOAEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H96N6O3S6/c73-64(70-34-16-46-76-40-10-28-67(29-11-41-77-47-17-35-70)55-58-22-4-1-5-23-58)61-52-62(65(74)71-36-18-48-78-42-12-30-68(31-13-43-79-49-19-37-71)56-59-24-6-2-7-25-59)54-63(53-61)66(75)72-38-20-50-80-44-14-32-69(33-15-45-81-51-21-39-72)57-60-26-8-3-9-27-60/h1-9,22-27,52-54H,10-21,28-51,55-57H2.
What are the key properties of (13-benzyl-1,9-dithia-5,13-diazacyclohexadec-5-yl)-[3,5-bis(13-benzyl-1,9-dithia-5,13-diazacyclohexadecane-5-carbonyl)phenyl]methanone?
(13-benzyl-1,9-dithia-5,13-diazacyclohexadec-5-yl)-[3,5-bis(13-benzyl-1,9-dithia-5,13-diazacyclohexadecane-5-carbonyl)phenyl]methanone has a molecular weight of 1213.93 g/mol, XLogP of 13.64, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (13-benzyl-1,9-dithia-5,13-diazacyclohexadec-5-yl)-[3,5-bis(13-benzyl-1,9-dithia-5,13-diazacyclohexadecane-5-carbonyl)phenyl]methanone is sourced from PubChem (CID 10582187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).