N-[3-(diethylamino)propyl]-2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide

C18H25N5O2S — CID 20884483

IUPACN-[3-(diethylamino)propyl]-2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
SMILESCCN(CC)CCCNC(=O)Cn1ncn2c(cc3sc(C)cc32)c1=O
InChIInChI=1S/C18H25N5O2S/c1-4-21(5-2)8-6-7-19-17(24)11-23-18(25)15-10-16-14(9-13(3)26-16)22(15)12-20-23/h9-10,12H,4-8,11H2,1-3H3,(H,19,24)
InChIKeyKCBHRRIWLIZNQZ-UHFFFAOYSA-N
MW375.50 g/mol
LogP1.87
Rot. Bonds8

About N-[3-(diethylamino)propyl]-2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide

N-[3-(diethylamino)propyl]-2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide (PubChem CID 20884483) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
PubChem CID20884483
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC NameN-[3-(diethylamino)propyl]-2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
SMILESCCN(CC)CCCNC(=O)Cn1ncn2c(cc3sc(C)cc32)c1=O
InChIInChI=1S/C18H25N5O2S/c1-4-21(5-2)8-6-7-19-17(24)11-23-18(25)15-10-16-14(9-13(3)26-16)22(15)12-20-23/h9-10,12H,4-8,11H2,1-3H3,(H,19,24)
InChIKeyKCBHRRIWLIZNQZ-UHFFFAOYSA-N
XLogP1.87
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
The IUPAC name of N-[3-(diethylamino)propyl]-2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide (CID 20884483) is N-[3-(diethylamino)propyl]-2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide is CCN(CC)CCCNC(=O)Cn1ncn2c(cc3sc(C)cc32)c1=O.
What is the InChIKey of N-[3-(diethylamino)propyl]-2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
The InChIKey is KCBHRRIWLIZNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-4-21(5-2)8-6-7-19-17(24)11-23-18(25)15-10-16-14(9-13(3)26-16)22(15)12-20-23/h9-10,12H,4-8,11H2,1-3H3,(H,19,24).
What are the key properties of N-[3-(diethylamino)propyl]-2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
N-[3-(diethylamino)propyl]-2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide has a molecular weight of 375.50 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-2-(4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide is sourced from PubChem (CID 20884483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).