1-methyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydroquinolin-2-one

C15H20N4OS — CID 82522618

IUPAC1-methyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydroquinolin-2-one
SMILESCC(C)Nc1nnc(-c2cc3c(n(C)c2=O)CCCC3)s1
InChIInChI=1S/C15H20N4OS/c1-9(2)16-15-18-17-13(21-15)11-8-10-6-4-5-7-12(10)19(3)14(11)20/h8-9H,4-7H2,1-3H3,(H,16,18)
InChIKeySSSIMRQCOCGGSM-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.60
Rot. Bonds3

About 1-methyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydroquinolin-2-one

1-methyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 82522618) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-methyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name1-methyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID82522618
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name1-methyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydroquinolin-2-one
SMILESCC(C)Nc1nnc(-c2cc3c(n(C)c2=O)CCCC3)s1
InChIInChI=1S/C15H20N4OS/c1-9(2)16-15-18-17-13(21-15)11-8-10-6-4-5-7-12(10)19(3)14(11)20/h8-9H,4-7H2,1-3H3,(H,16,18)
InChIKeySSSIMRQCOCGGSM-UHFFFAOYSA-N
XLogP2.60
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of 1-methyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydroquinolin-2-one (CID 82522618) is 1-methyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for 1-methyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for 1-methyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydroquinolin-2-one is CC(C)Nc1nnc(-c2cc3c(n(C)c2=O)CCCC3)s1.
What is the InChIKey of 1-methyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is SSSIMRQCOCGGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-9(2)16-15-18-17-13(21-15)11-8-10-6-4-5-7-12(10)19(3)14(11)20/h8-9H,4-7H2,1-3H3,(H,16,18).
What are the key properties of 1-methyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydroquinolin-2-one?
1-methyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 304.42 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 82522618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).