N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4-(tetrazol-1-yl)aniline

C16H18N6S — CID 167773767

IUPACN-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4-(tetrazol-1-yl)aniline
SMILESCC1CCc2nc(CNc3ccc(-n4cnnn4)cc3)sc2C1
InChIInChI=1S/C16H18N6S/c1-11-2-7-14-15(8-11)23-16(19-14)9-17-12-3-5-13(6-4-12)22-10-18-20-21-22/h3-6,10-11,17H,2,7-9H2,1H3
InChIKeyDXKXJKPIPXZRNS-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.86
Rot. Bonds4

About N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4-(tetrazol-1-yl)aniline

N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4-(tetrazol-1-yl)aniline (PubChem CID 167773767) has the molecular formula C16H18N6S and a molecular weight of 326.43 g/mol. Its IUPAC name is N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4-(tetrazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4-(tetrazol-1-yl)aniline
PubChem CID167773767
Molecular FormulaC16H18N6S
Molecular Weight326.43 g/mol
Exact Mass326.13
IUPAC NameN-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4-(tetrazol-1-yl)aniline
SMILESCC1CCc2nc(CNc3ccc(-n4cnnn4)cc3)sc2C1
InChIInChI=1S/C16H18N6S/c1-11-2-7-14-15(8-11)23-16(19-14)9-17-12-3-5-13(6-4-12)22-10-18-20-21-22/h3-6,10-11,17H,2,7-9H2,1H3
InChIKeyDXKXJKPIPXZRNS-UHFFFAOYSA-N
XLogP2.86
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4-(tetrazol-1-yl)aniline?
The IUPAC name of N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4-(tetrazol-1-yl)aniline (CID 167773767) is N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4-(tetrazol-1-yl)aniline.
What is the SMILES notation for N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4-(tetrazol-1-yl)aniline?
The canonical SMILES for N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4-(tetrazol-1-yl)aniline is CC1CCc2nc(CNc3ccc(-n4cnnn4)cc3)sc2C1.
What is the InChIKey of N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4-(tetrazol-1-yl)aniline?
The InChIKey is DXKXJKPIPXZRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6S/c1-11-2-7-14-15(8-11)23-16(19-14)9-17-12-3-5-13(6-4-12)22-10-18-20-21-22/h3-6,10-11,17H,2,7-9H2,1H3.
What are the key properties of N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4-(tetrazol-1-yl)aniline?
N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4-(tetrazol-1-yl)aniline has a molecular weight of 326.43 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4-(tetrazol-1-yl)aniline is sourced from PubChem (CID 167773767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).