6-chloro-1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one

C14H15ClN4OS — CID 80611949

IUPAC6-chloro-1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one
SMILESCCCNc1nnc(CN2C(=O)Cc3ccc(Cl)cc32)s1
InChIInChI=1S/C14H15ClN4OS/c1-2-5-16-14-18-17-12(21-14)8-19-11-7-10(15)4-3-9(11)6-13(19)20/h3-4,7H,2,5-6,8H2,1H3,(H,16,18)
InChIKeyADBYHHCNDAVATF-UHFFFAOYSA-N
MW322.82 g/mol
LogP3.10
Rot. Bonds5

About 6-chloro-1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one

6-chloro-1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one (PubChem CID 80611949) has the molecular formula C14H15ClN4OS and a molecular weight of 322.82 g/mol. Its IUPAC name is 6-chloro-1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one.

Molecular Properties

Compound Name6-chloro-1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one
PubChem CID80611949
Molecular FormulaC14H15ClN4OS
Molecular Weight322.82 g/mol
Exact Mass322.07
IUPAC Name6-chloro-1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one
SMILESCCCNc1nnc(CN2C(=O)Cc3ccc(Cl)cc32)s1
InChIInChI=1S/C14H15ClN4OS/c1-2-5-16-14-18-17-12(21-14)8-19-11-7-10(15)4-3-9(11)6-13(19)20/h3-4,7H,2,5-6,8H2,1H3,(H,16,18)
InChIKeyADBYHHCNDAVATF-UHFFFAOYSA-N
XLogP3.10
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one?
The IUPAC name of 6-chloro-1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one (CID 80611949) is 6-chloro-1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one.
What is the SMILES notation for 6-chloro-1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one?
The canonical SMILES for 6-chloro-1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one is CCCNc1nnc(CN2C(=O)Cc3ccc(Cl)cc32)s1.
What is the InChIKey of 6-chloro-1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one?
The InChIKey is ADBYHHCNDAVATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4OS/c1-2-5-16-14-18-17-12(21-14)8-19-11-7-10(15)4-3-9(11)6-13(19)20/h3-4,7H,2,5-6,8H2,1H3,(H,16,18).
What are the key properties of 6-chloro-1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one?
6-chloro-1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one has a molecular weight of 322.82 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one is sourced from PubChem (CID 80611949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).