2-(aminomethyl)-4,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pentanamide

C16H23N3OS — CID 107470948

IUPAC2-(aminomethyl)-4,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pentanamide
SMILESCc1ccc2nc(NC(=O)C(CN)CC(C)(C)C)sc2c1
InChIInChI=1S/C16H23N3OS/c1-10-5-6-12-13(7-10)21-15(18-12)19-14(20)11(9-17)8-16(2,3)4/h5-7,11H,8-9,17H2,1-4H3,(H,18,19,20)
InChIKeyYDUUVHMKMXDKBC-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.55
Rot. Bonds4

About 2-(aminomethyl)-4,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pentanamide

2-(aminomethyl)-4,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pentanamide (PubChem CID 107470948) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 2-(aminomethyl)-4,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pentanamide.

Molecular Properties

Compound Name2-(aminomethyl)-4,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pentanamide
PubChem CID107470948
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name2-(aminomethyl)-4,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pentanamide
SMILESCc1ccc2nc(NC(=O)C(CN)CC(C)(C)C)sc2c1
InChIInChI=1S/C16H23N3OS/c1-10-5-6-12-13(7-10)21-15(18-12)19-14(20)11(9-17)8-16(2,3)4/h5-7,11H,8-9,17H2,1-4H3,(H,18,19,20)
InChIKeyYDUUVHMKMXDKBC-UHFFFAOYSA-N
XLogP3.55
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 681042
2-amino-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide
CID 43101771
6-amino-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)heptanamide
CID 65293190
3-(tert-butylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 60851102
1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea
CID 47173430
2-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanamide
CID 79142506
4,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pent-2-enamide
CID 72689787
2-(3,5-dimethylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 18853986
3-methyl-N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]butanamide
CID 56579379
2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836502
1-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide
CID 115447324
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pentanamide?
The IUPAC name of 2-(aminomethyl)-4,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pentanamide (CID 107470948) is 2-(aminomethyl)-4,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pentanamide.
What is the SMILES notation for 2-(aminomethyl)-4,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pentanamide?
The canonical SMILES for 2-(aminomethyl)-4,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pentanamide is Cc1ccc2nc(NC(=O)C(CN)CC(C)(C)C)sc2c1.
What is the InChIKey of 2-(aminomethyl)-4,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pentanamide?
The InChIKey is YDUUVHMKMXDKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-10-5-6-12-13(7-10)21-15(18-12)19-14(20)11(9-17)8-16(2,3)4/h5-7,11H,8-9,17H2,1-4H3,(H,18,19,20).
What are the key properties of 2-(aminomethyl)-4,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pentanamide?
2-(aminomethyl)-4,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pentanamide has a molecular weight of 305.45 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pentanamide is sourced from PubChem (CID 107470948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).