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

C14H18ClN3OS — CID 80620776

IUPACN-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCc1ccc(Cl)cc1Oc1nnc(CNC(C)(C)C)s1
InChIInChI=1S/C14H18ClN3OS/c1-9-5-6-10(15)7-11(9)19-13-18-17-12(20-13)8-16-14(2,3)4/h5-7,16H,8H2,1-4H3
InChIKeySHZMRKPHSFUDOE-UHFFFAOYSA-N
MW311.84 g/mol
LogP4.18
Rot. Bonds4

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

N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine (PubChem CID 80620776) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
PubChem CID80620776
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC NameN-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCc1ccc(Cl)cc1Oc1nnc(CNC(C)(C)C)s1
InChIInChI=1S/C14H18ClN3OS/c1-9-5-6-10(15)7-11(9)19-13-18-17-12(20-13)8-16-14(2,3)4/h5-7,16H,8H2,1-4H3
InChIKeySHZMRKPHSFUDOE-UHFFFAOYSA-N
XLogP4.18
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine (CID 80620776) is N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine is Cc1ccc(Cl)cc1Oc1nnc(CNC(C)(C)C)s1.
What is the InChIKey of N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is SHZMRKPHSFUDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-9-5-6-10(15)7-11(9)19-13-18-17-12(20-13)8-16-14(2,3)4/h5-7,16H,8H2,1-4H3.
What are the key properties of N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 311.84 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 80620776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).