N-(5-ethyl-1,3,4-thiadiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

C18H19N5O2S — CID 2547932

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESCCc1nnc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)s1
InChIInChI=1S/C18H19N5O2S/c1-2-15-21-22-18(26-15)20-16(24)11-7-8-12-13(10-11)19-14-6-4-3-5-9-23(14)17(12)25/h7-8,10H,2-6,9H2,1H3,(H,20,22,24)
InChIKeyITOZBPFDNLMDCT-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.79
Rot. Bonds3

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 2547932) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID2547932
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESCCc1nnc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)s1
InChIInChI=1S/C18H19N5O2S/c1-2-15-21-22-18(26-15)20-16(24)11-7-8-12-13(10-11)19-14-6-4-3-5-9-23(14)17(12)25/h7-8,10H,2-6,9H2,1H3,(H,20,22,24)
InChIKeyITOZBPFDNLMDCT-UHFFFAOYSA-N
XLogP2.79
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 2547932) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is CCc1nnc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is ITOZBPFDNLMDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-2-15-21-22-18(26-15)20-16(24)11-7-8-12-13(10-11)19-14-6-4-3-5-9-23(14)17(12)25/h7-8,10H,2-6,9H2,1H3,(H,20,22,24).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 369.45 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 2547932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).