N-[(5-chlorothiadiazol-4-yl)methyl]-2-[(2R)-3-methylbutan-2-yl]-1,3-dihydroisoindol-4-amine

C16H21ClN4S — CID 99848750

IUPACN-[(5-chlorothiadiazol-4-yl)methyl]-2-[(2R)-3-methylbutan-2-yl]-1,3-dihydroisoindol-4-amine
SMILESCC(C)[C@@H](C)N1Cc2cccc(NCc3nnsc3Cl)c2C1
InChIInChI=1S/C16H21ClN4S/c1-10(2)11(3)21-8-12-5-4-6-14(13(12)9-21)18-7-15-16(17)22-20-19-15/h4-6,10-11,18H,7-9H2,1-3H3/t11-/m1/s1
InChIKeyOJURGRXSPDOWKP-LLVKDONJSA-N
MW336.89 g/mol
LogP4.16
Rot. Bonds5

About N-[(5-chlorothiadiazol-4-yl)methyl]-2-[(2R)-3-methylbutan-2-yl]-1,3-dihydroisoindol-4-amine

N-[(5-chlorothiadiazol-4-yl)methyl]-2-[(2R)-3-methylbutan-2-yl]-1,3-dihydroisoindol-4-amine (PubChem CID 99848750) has the molecular formula C16H21ClN4S and a molecular weight of 336.89 g/mol. Its IUPAC name is N-[(5-chlorothiadiazol-4-yl)methyl]-2-[(2R)-3-methylbutan-2-yl]-1,3-dihydroisoindol-4-amine.

Molecular Properties

Compound NameN-[(5-chlorothiadiazol-4-yl)methyl]-2-[(2R)-3-methylbutan-2-yl]-1,3-dihydroisoindol-4-amine
PubChem CID99848750
Molecular FormulaC16H21ClN4S
Molecular Weight336.89 g/mol
Exact Mass336.12
IUPAC NameN-[(5-chlorothiadiazol-4-yl)methyl]-2-[(2R)-3-methylbutan-2-yl]-1,3-dihydroisoindol-4-amine
SMILESCC(C)[C@@H](C)N1Cc2cccc(NCc3nnsc3Cl)c2C1
InChIInChI=1S/C16H21ClN4S/c1-10(2)11(3)21-8-12-5-4-6-14(13(12)9-21)18-7-15-16(17)22-20-19-15/h4-6,10-11,18H,7-9H2,1-3H3/t11-/m1/s1
InChIKeyOJURGRXSPDOWKP-LLVKDONJSA-N
XLogP4.16
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiadiazol-4-yl)methyl]-2-[(2R)-3-methylbutan-2-yl]-1,3-dihydroisoindol-4-amine?
The IUPAC name of N-[(5-chlorothiadiazol-4-yl)methyl]-2-[(2R)-3-methylbutan-2-yl]-1,3-dihydroisoindol-4-amine (CID 99848750) is N-[(5-chlorothiadiazol-4-yl)methyl]-2-[(2R)-3-methylbutan-2-yl]-1,3-dihydroisoindol-4-amine.
What is the SMILES notation for N-[(5-chlorothiadiazol-4-yl)methyl]-2-[(2R)-3-methylbutan-2-yl]-1,3-dihydroisoindol-4-amine?
The canonical SMILES for N-[(5-chlorothiadiazol-4-yl)methyl]-2-[(2R)-3-methylbutan-2-yl]-1,3-dihydroisoindol-4-amine is CC(C)[C@@H](C)N1Cc2cccc(NCc3nnsc3Cl)c2C1.
What is the InChIKey of N-[(5-chlorothiadiazol-4-yl)methyl]-2-[(2R)-3-methylbutan-2-yl]-1,3-dihydroisoindol-4-amine?
The InChIKey is OJURGRXSPDOWKP-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21ClN4S/c1-10(2)11(3)21-8-12-5-4-6-14(13(12)9-21)18-7-15-16(17)22-20-19-15/h4-6,10-11,18H,7-9H2,1-3H3/t11-/m1/s1.
What are the key properties of N-[(5-chlorothiadiazol-4-yl)methyl]-2-[(2R)-3-methylbutan-2-yl]-1,3-dihydroisoindol-4-amine?
N-[(5-chlorothiadiazol-4-yl)methyl]-2-[(2R)-3-methylbutan-2-yl]-1,3-dihydroisoindol-4-amine has a molecular weight of 336.89 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiadiazol-4-yl)methyl]-2-[(2R)-3-methylbutan-2-yl]-1,3-dihydroisoindol-4-amine is sourced from PubChem (CID 99848750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).