2-methyl-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]propanamide

C22H20N4OS — CID 11047370

IUPAC2-methyl-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]propanamide
SMILESCC(C)C(=O)NCCc1c2c3c(ccnc3c3ncsc13)-c1ccccc1N2
InChIInChI=1S/C22H20N4OS/c1-12(2)22(27)24-10-8-15-18-17-14(13-5-3-4-6-16(13)26-18)7-9-23-19(17)20-21(15)28-11-25-20/h3-7,9,11-12,26H,8,10H2,1-2H3,(H,24,27)
InChIKeyAAQHWEJDBWNALT-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.88
Rot. Bonds4

About 2-methyl-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]propanamide

2-methyl-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]propanamide (PubChem CID 11047370) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 2-methyl-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]propanamide.

Molecular Properties

Compound Name2-methyl-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]propanamide
PubChem CID11047370
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name2-methyl-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]propanamide
SMILESCC(C)C(=O)NCCc1c2c3c(ccnc3c3ncsc13)-c1ccccc1N2
InChIInChI=1S/C22H20N4OS/c1-12(2)22(27)24-10-8-15-18-17-14(13-5-3-4-6-16(13)26-18)7-9-23-19(17)20-21(15)28-11-25-20/h3-7,9,11-12,26H,8,10H2,1-2H3,(H,24,27)
InChIKeyAAQHWEJDBWNALT-UHFFFAOYSA-N
XLogP4.88
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-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]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-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]propanamide?
The IUPAC name of 2-methyl-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]propanamide (CID 11047370) is 2-methyl-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]propanamide.
What is the SMILES notation for 2-methyl-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]propanamide?
The canonical SMILES for 2-methyl-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]propanamide is CC(C)C(=O)NCCc1c2c3c(ccnc3c3ncsc13)-c1ccccc1N2.
What is the InChIKey of 2-methyl-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]propanamide?
The InChIKey is AAQHWEJDBWNALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-12(2)22(27)24-10-8-15-18-17-14(13-5-3-4-6-16(13)26-18)7-9-23-19(17)20-21(15)28-11-25-20/h3-7,9,11-12,26H,8,10H2,1-2H3,(H,24,27).
What are the key properties of 2-methyl-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]propanamide?
2-methyl-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]propanamide has a molecular weight of 388.50 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-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]propanamide is sourced from PubChem (CID 11047370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).