N-[1-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine

C14H18N6S — CID 107806577

IUPACN-[1-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNC(C)c1nnnn1-c1ccc2ncsc2c1
InChIInChI=1S/C14H18N6S/c1-9(2)7-15-10(3)14-17-18-19-20(14)11-4-5-12-13(6-11)21-8-16-12/h4-6,8-10,15H,7H2,1-3H3
InChIKeyXDLCNDRNSPUQHN-UHFFFAOYSA-N
MW302.41 g/mol
LogP2.58
Rot. Bonds5

About N-[1-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine

N-[1-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine (PubChem CID 107806577) has the molecular formula C14H18N6S and a molecular weight of 302.41 g/mol. Its IUPAC name is N-[1-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[1-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
PubChem CID107806577
Molecular FormulaC14H18N6S
Molecular Weight302.41 g/mol
Exact Mass302.13
IUPAC NameN-[1-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNC(C)c1nnnn1-c1ccc2ncsc2c1
InChIInChI=1S/C14H18N6S/c1-9(2)7-15-10(3)14-17-18-19-20(14)11-4-5-12-13(6-11)21-8-16-12/h4-6,8-10,15H,7H2,1-3H3
InChIKeyXDLCNDRNSPUQHN-UHFFFAOYSA-N
XLogP2.58
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[1-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine (CID 107806577) is N-[1-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[1-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[1-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine is CC(C)CNC(C)c1nnnn1-c1ccc2ncsc2c1.
What is the InChIKey of N-[1-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine?
The InChIKey is XDLCNDRNSPUQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6S/c1-9(2)7-15-10(3)14-17-18-19-20(14)11-4-5-12-13(6-11)21-8-16-12/h4-6,8-10,15H,7H2,1-3H3.
What are the key properties of N-[1-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine?
N-[1-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine has a molecular weight of 302.41 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107806577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).