[4-(1,7-dithia-4,11-diazacyclotetradec-11-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone

C28H50N6OS2 — CID 10697922

IUPAC[4-(1,7-dithia-4,11-diazacyclotetradec-11-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone
SMILESO=C(c1ccc(CN2CCCSCCNCCSCCC2)cc1)N1CCCNCCNCCCNCC1
InChIInChI=1S/C28H50N6OS2/c35-28(34-19-2-11-30-13-12-29-9-1-10-31-14-20-34)27-7-5-26(6-8-27)25-33-17-3-21-36-23-15-32-16-24-37-22-4-18-33/h5-8,29-32H,1-4,9-25H2
InChIKeyZVASLVAMFAPHER-UHFFFAOYSA-N
MW550.88 g/mol
LogP2.34
Rot. Bonds3

About [4-(1,7-dithia-4,11-diazacyclotetradec-11-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone

[4-(1,7-dithia-4,11-diazacyclotetradec-11-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone (PubChem CID 10697922) has the molecular formula C28H50N6OS2 and a molecular weight of 550.88 g/mol. Its IUPAC name is [4-(1,7-dithia-4,11-diazacyclotetradec-11-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone.

Molecular Properties

Compound Name[4-(1,7-dithia-4,11-diazacyclotetradec-11-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone
PubChem CID10697922
Molecular FormulaC28H50N6OS2
Molecular Weight550.88 g/mol
Exact Mass550.35
IUPAC Name[4-(1,7-dithia-4,11-diazacyclotetradec-11-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone
SMILESO=C(c1ccc(CN2CCCSCCNCCSCCC2)cc1)N1CCCNCCNCCCNCC1
InChIInChI=1S/C28H50N6OS2/c35-28(34-19-2-11-30-13-12-29-9-1-10-31-14-20-34)27-7-5-26(6-8-27)25-33-17-3-21-36-23-15-32-16-24-37-22-4-18-33/h5-8,29-32H,1-4,9-25H2
InChIKeyZVASLVAMFAPHER-UHFFFAOYSA-N
XLogP2.34
TPSA71.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.88
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [4-(1,7-dithia-4,11-diazacyclotetradec-11-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)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-(1,9-dithia-5,13-diazacyclohexadec-5-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone
CID 10603303
piperazin-1-yl-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 39284007
(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
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 119417788
nickel(2+);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoate;perchlorate
CID 71676773
acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide
CID 54587637
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
1-[[4-(piperazine-1-carbonyl)phenyl]methyl]pyridin-4-one
CID 39146759
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid
CID 87378452
1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 119416822

Frequently Asked Questions

What is the IUPAC name of [4-(1,7-dithia-4,11-diazacyclotetradec-11-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone?
The IUPAC name of [4-(1,7-dithia-4,11-diazacyclotetradec-11-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone (CID 10697922) is [4-(1,7-dithia-4,11-diazacyclotetradec-11-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone.
What is the SMILES notation for [4-(1,7-dithia-4,11-diazacyclotetradec-11-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone?
The canonical SMILES for [4-(1,7-dithia-4,11-diazacyclotetradec-11-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone is O=C(c1ccc(CN2CCCSCCNCCSCCC2)cc1)N1CCCNCCNCCCNCC1.
What is the InChIKey of [4-(1,7-dithia-4,11-diazacyclotetradec-11-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone?
The InChIKey is ZVASLVAMFAPHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N6OS2/c35-28(34-19-2-11-30-13-12-29-9-1-10-31-14-20-34)27-7-5-26(6-8-27)25-33-17-3-21-36-23-15-32-16-24-37-22-4-18-33/h5-8,29-32H,1-4,9-25H2.
What are the key properties of [4-(1,7-dithia-4,11-diazacyclotetradec-11-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone?
[4-(1,7-dithia-4,11-diazacyclotetradec-11-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone has a molecular weight of 550.88 g/mol, XLogP of 2.34, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,7-dithia-4,11-diazacyclotetradec-11-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone is sourced from PubChem (CID 10697922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).