2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetamide

C19H19N7O5S — CID 86300977

IUPAC2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetamide
SMILESNC(=O)Cn1cc2c(n1)C(=O)NCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C19H19N7O5S/c20-14(27)9-26-8-12-16(25-26)18(29)22-3-4-30-5-6-31-15-7-11(1-2-21-15)19-24-13(10-32-19)17(28)23-12/h1-2,7-8,10H,3-6,9H2,(H2,20,27)(H,22,29)(H,23,28)
InChIKeyAFAWIWFXBHNHFV-UHFFFAOYSA-N
MW457.47 g/mol
LogP0.28
Rot. Bonds2

About 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetamide

2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetamide (PubChem CID 86300977) has the molecular formula C19H19N7O5S and a molecular weight of 457.47 g/mol. Its IUPAC name is 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetamide.

Molecular Properties

Compound Name2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetamide
PubChem CID86300977
Molecular FormulaC19H19N7O5S
Molecular Weight457.47 g/mol
Exact Mass457.12
IUPAC Name2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetamide
SMILESNC(=O)Cn1cc2c(n1)C(=O)NCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C19H19N7O5S/c20-14(27)9-26-8-12-16(25-26)18(29)22-3-4-30-5-6-31-15-7-11(1-2-21-15)19-24-13(10-32-19)17(28)23-12/h1-2,7-8,10H,3-6,9H2,(H2,20,27)(H,22,29)(H,23,28)
InChIKeyAFAWIWFXBHNHFV-UHFFFAOYSA-N
XLogP0.28
TPSA163.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetamide?
The IUPAC name of 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetamide (CID 86300977) is 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetamide.
What is the SMILES notation for 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetamide?
The canonical SMILES for 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetamide is NC(=O)Cn1cc2c(n1)C(=O)NCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.
What is the InChIKey of 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetamide?
The InChIKey is AFAWIWFXBHNHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O5S/c20-14(27)9-26-8-12-16(25-26)18(29)22-3-4-30-5-6-31-15-7-11(1-2-21-15)19-24-13(10-32-19)17(28)23-12/h1-2,7-8,10H,3-6,9H2,(H2,20,27)(H,22,29)(H,23,28).
What are the key properties of 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetamide?
2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetamide has a molecular weight of 457.47 g/mol, XLogP of 0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetamide is sourced from PubChem (CID 86300977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).