N-(3-amino-2,2-dimethylpropyl)-4-(1,3-benzothiazol-2-yl)-N-methylbutanamide

C17H25N3OS — CID 119656653

IUPACN-(3-amino-2,2-dimethylpropyl)-4-(1,3-benzothiazol-2-yl)-N-methylbutanamide
SMILESCN(CC(C)(C)CN)C(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C17H25N3OS/c1-17(2,11-18)12-20(3)16(21)10-6-9-15-19-13-7-4-5-8-14(13)22-15/h4-5,7-8H,6,9-12,18H2,1-3H3
InChIKeyLARVTELIRDRCJI-UHFFFAOYSA-N
MW319.47 g/mol
LogP3.06
Rot. Bonds7

About N-(3-amino-2,2-dimethylpropyl)-4-(1,3-benzothiazol-2-yl)-N-methylbutanamide

N-(3-amino-2,2-dimethylpropyl)-4-(1,3-benzothiazol-2-yl)-N-methylbutanamide (PubChem CID 119656653) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-4-(1,3-benzothiazol-2-yl)-N-methylbutanamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-4-(1,3-benzothiazol-2-yl)-N-methylbutanamide
PubChem CID119656653
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-4-(1,3-benzothiazol-2-yl)-N-methylbutanamide
SMILESCN(CC(C)(C)CN)C(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C17H25N3OS/c1-17(2,11-18)12-20(3)16(21)10-6-9-15-19-13-7-4-5-8-14(13)22-15/h4-5,7-8H,6,9-12,18H2,1-3H3
InChIKeyLARVTELIRDRCJI-UHFFFAOYSA-N
XLogP3.06
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-4-(1,3-benzothiazol-2-yl)-N-methylbutanamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-4-(1,3-benzothiazol-2-yl)-N-methylbutanamide (CID 119656653) is N-(3-amino-2,2-dimethylpropyl)-4-(1,3-benzothiazol-2-yl)-N-methylbutanamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-4-(1,3-benzothiazol-2-yl)-N-methylbutanamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-4-(1,3-benzothiazol-2-yl)-N-methylbutanamide is CN(CC(C)(C)CN)C(=O)CCCc1nc2ccccc2s1.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-4-(1,3-benzothiazol-2-yl)-N-methylbutanamide?
The InChIKey is LARVTELIRDRCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-17(2,11-18)12-20(3)16(21)10-6-9-15-19-13-7-4-5-8-14(13)22-15/h4-5,7-8H,6,9-12,18H2,1-3H3.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-4-(1,3-benzothiazol-2-yl)-N-methylbutanamide?
N-(3-amino-2,2-dimethylpropyl)-4-(1,3-benzothiazol-2-yl)-N-methylbutanamide has a molecular weight of 319.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-4-(1,3-benzothiazol-2-yl)-N-methylbutanamide is sourced from PubChem (CID 119656653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).