(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(5-methyltetrazol-1-yl)-3-phenylpropanamide

C20H20N6OS — CID 95771504

IUPAC(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(5-methyltetrazol-1-yl)-3-phenylpropanamide
SMILESCc1nnnn1[C@H](Cc1ccccc1)C(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C20H20N6OS/c1-14-22-23-24-26(14)17(12-15-8-4-3-5-9-15)20(27)25(2)13-19-21-16-10-6-7-11-18(16)28-19/h3-11,17H,12-13H2,1-2H3/t17-/m1/s1
InChIKeyKOQDIXOBGAEWDF-QGZVFWFLSA-N
MW392.49 g/mol
LogP3.03
Rot. Bonds6

About (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(5-methyltetrazol-1-yl)-3-phenylpropanamide

(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(5-methyltetrazol-1-yl)-3-phenylpropanamide (PubChem CID 95771504) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(5-methyltetrazol-1-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(5-methyltetrazol-1-yl)-3-phenylpropanamide
PubChem CID95771504
Molecular FormulaC20H20N6OS
Molecular Weight392.49 g/mol
Exact Mass392.14
IUPAC Name(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(5-methyltetrazol-1-yl)-3-phenylpropanamide
SMILESCc1nnnn1[C@H](Cc1ccccc1)C(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C20H20N6OS/c1-14-22-23-24-26(14)17(12-15-8-4-3-5-9-15)20(27)25(2)13-19-21-16-10-6-7-11-18(16)28-19/h3-11,17H,12-13H2,1-2H3/t17-/m1/s1
InChIKeyKOQDIXOBGAEWDF-QGZVFWFLSA-N
XLogP3.03
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-pyrazol-1-ylbutanamide
CID 97122893
N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 31549169
3-amino-N-(1,3-benzothiazol-2-ylmethyl)-N,2-dimethyl-3-phenylpropanamide
CID 119835324
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-phenylmethoxybenzamide
CID 9392276
N-(1,3-benzothiazol-2-ylmethyl)-4-benzoyl-N-methylbenzamide
CID 18117572
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 55526362
2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573213
2-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methylhexanamide
CID 60937392
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(phenylcarbamoylamino)propanamide
CID 31734325
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethyl-2-phenylacetamide
CID 8803612
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-phenylphenyl)acetamide
CID 26419053
N-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide
CID 134038096

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(5-methyltetrazol-1-yl)-3-phenylpropanamide?
The IUPAC name of (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(5-methyltetrazol-1-yl)-3-phenylpropanamide (CID 95771504) is (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(5-methyltetrazol-1-yl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(5-methyltetrazol-1-yl)-3-phenylpropanamide?
The canonical SMILES for (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(5-methyltetrazol-1-yl)-3-phenylpropanamide is Cc1nnnn1[C@H](Cc1ccccc1)C(=O)N(C)Cc1nc2ccccc2s1.
What is the InChIKey of (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(5-methyltetrazol-1-yl)-3-phenylpropanamide?
The InChIKey is KOQDIXOBGAEWDF-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20N6OS/c1-14-22-23-24-26(14)17(12-15-8-4-3-5-9-15)20(27)25(2)13-19-21-16-10-6-7-11-18(16)28-19/h3-11,17H,12-13H2,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(5-methyltetrazol-1-yl)-3-phenylpropanamide?
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(5-methyltetrazol-1-yl)-3-phenylpropanamide has a molecular weight of 392.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(5-methyltetrazol-1-yl)-3-phenylpropanamide is sourced from PubChem (CID 95771504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).