N-[[5-(3-chloro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine

C11H13ClN4S — CID 66474509

IUPACN-[[5-(3-chloro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(-c2ccncc2Cl)s1
InChIInChI=1S/C11H13ClN4S/c1-7(2)14-6-10-15-16-11(17-10)8-3-4-13-5-9(8)12/h3-5,7,14H,6H2,1-2H3
InChIKeyMEFRQYMZWUERNN-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.75
Rot. Bonds4

About N-[[5-(3-chloro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine

N-[[5-(3-chloro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (PubChem CID 66474509) has the molecular formula C11H13ClN4S and a molecular weight of 268.77 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
PubChem CID66474509
Molecular FormulaC11H13ClN4S
Molecular Weight268.77 g/mol
Exact Mass268.05
IUPAC NameN-[[5-(3-chloro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(-c2ccncc2Cl)s1
InChIInChI=1S/C11H13ClN4S/c1-7(2)14-6-10-15-16-11(17-10)8-3-4-13-5-9(8)12/h3-5,7,14H,6H2,1-2H3
InChIKeyMEFRQYMZWUERNN-UHFFFAOYSA-N
XLogP2.75
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(3-chloro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (CID 66474509) is N-[[5-(3-chloro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(3-chloro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(3-chloro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nnc(-c2ccncc2Cl)s1.
What is the InChIKey of N-[[5-(3-chloro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is MEFRQYMZWUERNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4S/c1-7(2)14-6-10-15-16-11(17-10)8-3-4-13-5-9(8)12/h3-5,7,14H,6H2,1-2H3.
What are the key properties of N-[[5-(3-chloro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
N-[[5-(3-chloro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 268.77 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 66474509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).