4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)-6-methylheptan-2-one

C16H22N2OS — CID 116576947

IUPAC4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)-6-methylheptan-2-one
SMILESCC(C)CC(CN)CC(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C16H22N2OS/c1-11(2)7-12(10-17)8-13(19)9-16-18-14-5-3-4-6-15(14)20-16/h3-6,11-12H,7-10,17H2,1-2H3
InChIKeySANOSBNXVBBSCL-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.42
Rot. Bonds7

About 4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)-6-methylheptan-2-one

4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)-6-methylheptan-2-one (PubChem CID 116576947) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)-6-methylheptan-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)-6-methylheptan-2-one
PubChem CID116576947
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)-6-methylheptan-2-one
SMILESCC(C)CC(CN)CC(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C16H22N2OS/c1-11(2)7-12(10-17)8-13(19)9-16-18-14-5-3-4-6-15(14)20-16/h3-6,11-12H,7-10,17H2,1-2H3
InChIKeySANOSBNXVBBSCL-UHFFFAOYSA-N
XLogP3.42
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one
CID 55260522
1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one
CID 147790284
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
2-[2-(bromomethyl)-4-methylpentyl]-1,3-benzothiazole
CID 104632450
7-amino-1-(1,3-benzothiazol-2-yl)-5,5-dimethylheptan-2-one
CID 116574888
2-(2-chloro-4-methylpentyl)-1,3-benzothiazole
CID 66461954
1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one
CID 115787180
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate
CID 7133814
1-(1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one
CID 79818598
1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one
CID 105118535
2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol
CID 115659415

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)-6-methylheptan-2-one?
The IUPAC name of 4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)-6-methylheptan-2-one (CID 116576947) is 4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)-6-methylheptan-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)-6-methylheptan-2-one?
The canonical SMILES for 4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)-6-methylheptan-2-one is CC(C)CC(CN)CC(=O)Cc1nc2ccccc2s1.
What is the InChIKey of 4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)-6-methylheptan-2-one?
The InChIKey is SANOSBNXVBBSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-11(2)7-12(10-17)8-13(19)9-16-18-14-5-3-4-6-15(14)20-16/h3-6,11-12H,7-10,17H2,1-2H3.
What are the key properties of 4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)-6-methylheptan-2-one?
4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)-6-methylheptan-2-one has a molecular weight of 290.43 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)-6-methylheptan-2-one is sourced from PubChem (CID 116576947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).