N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]acetamide

C20H16N4OS — CID 10067080

IUPACN-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]acetamide
SMILESCC(=O)NCCc1c2c3c(ccnc3c3ncsc13)-c1ccccc1N2
InChIInChI=1S/C20H16N4OS/c1-11(25)21-8-7-14-17-16-13(12-4-2-3-5-15(12)24-17)6-9-22-18(16)19-20(14)26-10-23-19/h2-6,9-10,24H,7-8H2,1H3,(H,21,25)
InChIKeyGUSIRVISUKPQFL-UHFFFAOYSA-N
MW360.44 g/mol
LogP4.25
Rot. Bonds3

About N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]acetamide

N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]acetamide (PubChem CID 10067080) has the molecular formula C20H16N4OS and a molecular weight of 360.44 g/mol. Its IUPAC name is N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]acetamide
PubChem CID10067080
Molecular FormulaC20H16N4OS
Molecular Weight360.44 g/mol
Exact Mass360.10
IUPAC NameN-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]acetamide
SMILESCC(=O)NCCc1c2c3c(ccnc3c3ncsc13)-c1ccccc1N2
InChIInChI=1S/C20H16N4OS/c1-11(25)21-8-7-14-17-16-13(12-4-2-3-5-15(12)24-17)6-9-22-18(16)19-20(14)26-10-23-19/h2-6,9-10,24H,7-8H2,1H3,(H,21,25)
InChIKeyGUSIRVISUKPQFL-UHFFFAOYSA-N
XLogP4.25
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]acetamide?
The IUPAC name of N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]acetamide (CID 10067080) is N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]acetamide.
What is the SMILES notation for N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]acetamide?
The canonical SMILES for N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]acetamide is CC(=O)NCCc1c2c3c(ccnc3c3ncsc13)-c1ccccc1N2.
What is the InChIKey of N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]acetamide?
The InChIKey is GUSIRVISUKPQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS/c1-11(25)21-8-7-14-17-16-13(12-4-2-3-5-15(12)24-17)6-9-22-18(16)19-20(14)26-10-23-19/h2-6,9-10,24H,7-8H2,1H3,(H,21,25).
What are the key properties of N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]acetamide?
N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]acetamide has a molecular weight of 360.44 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]acetamide is sourced from PubChem (CID 10067080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).