N-(2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

C17H16N4O2S — CID 75375699

IUPACN-(2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCc1ncc2c(n1)CCCC2NC(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C17H16N4O2S/c1-9-18-8-11-12(19-9)3-2-4-13(11)20-16(22)10-5-6-14-15(7-10)23-17(24)21-14/h5-8,13H,2-4H2,1H3,(H,20,22)(H,21,24)
InChIKeyJZHBDRJQFMXGEY-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.40
Rot. Bonds2

About N-(2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

N-(2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 75375699) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is N-(2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
PubChem CID75375699
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC NameN-(2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCc1ncc2c(n1)CCCC2NC(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C17H16N4O2S/c1-9-18-8-11-12(19-9)3-2-4-13(11)20-16(22)10-5-6-14-15(7-10)23-17(24)21-14/h5-8,13H,2-4H2,1H3,(H,20,22)(H,21,24)
InChIKeyJZHBDRJQFMXGEY-UHFFFAOYSA-N
XLogP3.40
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-(2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (CID 75375699) is N-(2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-(2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-(2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is Cc1ncc2c(n1)CCCC2NC(=O)c1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of N-(2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is JZHBDRJQFMXGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-9-18-8-11-12(19-9)3-2-4-13(11)20-16(22)10-5-6-14-15(7-10)23-17(24)21-14/h5-8,13H,2-4H2,1H3,(H,20,22)(H,21,24).
What are the key properties of N-(2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
N-(2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 340.41 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 75375699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).