2-(15-methyl-3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide

C16H29N3O3S3 — CID 122664378

IUPAC2-(15-methyl-3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide
SMILESCC1CSCC(=O)NCCCCNC(=O)CSCC1C(CS)C(N)=O
InChIInChI=1S/C16H29N3O3S3/c1-11-7-24-9-14(20)18-4-2-3-5-19-15(21)10-25-8-13(11)12(6-23)16(17)22/h11-13,23H,2-10H2,1H3,(H2,17,22)(H,18,20)(H,19,21)
InChIKeyGWMIPTNZVBXUKU-UHFFFAOYSA-N
MW407.63 g/mol
LogP0.76
Rot. Bonds3

About 2-(15-methyl-3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide

2-(15-methyl-3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide (PubChem CID 122664378) has the molecular formula C16H29N3O3S3 and a molecular weight of 407.63 g/mol. Its IUPAC name is 2-(15-methyl-3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-(15-methyl-3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide
PubChem CID122664378
Molecular FormulaC16H29N3O3S3
Molecular Weight407.63 g/mol
Exact Mass407.14
IUPAC Name2-(15-methyl-3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide
SMILESCC1CSCC(=O)NCCCCNC(=O)CSCC1C(CS)C(N)=O
InChIInChI=1S/C16H29N3O3S3/c1-11-7-24-9-14(20)18-4-2-3-5-19-15(21)10-25-8-13(11)12(6-23)16(17)22/h11-13,23H,2-10H2,1H3,(H2,17,22)(H,18,20)(H,19,21)
InChIKeyGWMIPTNZVBXUKU-UHFFFAOYSA-N
XLogP0.76
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.63
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(15-methyl-3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide?
The IUPAC name of 2-(15-methyl-3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide (CID 122664378) is 2-(15-methyl-3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide.
What is the SMILES notation for 2-(15-methyl-3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide?
The canonical SMILES for 2-(15-methyl-3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide is CC1CSCC(=O)NCCCCNC(=O)CSCC1C(CS)C(N)=O.
What is the InChIKey of 2-(15-methyl-3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide?
The InChIKey is GWMIPTNZVBXUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3S3/c1-11-7-24-9-14(20)18-4-2-3-5-19-15(21)10-25-8-13(11)12(6-23)16(17)22/h11-13,23H,2-10H2,1H3,(H2,17,22)(H,18,20)(H,19,21).
What are the key properties of 2-(15-methyl-3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide?
2-(15-methyl-3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide has a molecular weight of 407.63 g/mol, XLogP of 0.76, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(15-methyl-3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide is sourced from PubChem (CID 122664378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).