(2R)-2-amino-4-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide

C17H21N3OS — CID 87753791

IUPAC(2R)-2-amino-4-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
SMILESN[C@H](CCc1ccccc1)C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C17H21N3OS/c18-13(11-10-12-6-2-1-3-7-12)16(21)20-17-19-14-8-4-5-9-15(14)22-17/h1-3,6-7,13H,4-5,8-11,18H2,(H,19,20,21)/t13-/m1/s1
InChIKeyZKWUXBWYFJTEDQ-CYBMUJFWSA-N
MW315.44 g/mol
LogP2.92
Rot. Bonds5

About (2R)-2-amino-4-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide

(2R)-2-amino-4-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide (PubChem CID 87753791) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (2R)-2-amino-4-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name(2R)-2-amino-4-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
PubChem CID87753791
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(2R)-2-amino-4-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
SMILESN[C@H](CCc1ccccc1)C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C17H21N3OS/c18-13(11-10-12-6-2-1-3-7-12)16(21)20-17-19-14-8-4-5-9-15(14)22-17/h1-3,6-7,13H,4-5,8-11,18H2,(H,19,20,21)/t13-/m1/s1
InChIKeyZKWUXBWYFJTEDQ-CYBMUJFWSA-N
XLogP2.92
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pentanamide
CID 119277043
2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide
CID 54968287
2-amino-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-phenylacetamide;hydrochloride
CID 119300564
(2S)-2-amino-4-methylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 119290952
(2S)-2-amino-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)hexanamide
CID 94225182
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-phenyl-2-sulfanylpropanamide
CID 107025680
2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanediamide;hydrochloride
CID 119955825
2-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide
CID 112760910
(2S)-2-amino-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-4-methylpentanamide
CID 119743841
2-[2-aminoethyl(2-phenylethyl)amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 120872364
(2R)-2-amino-N-(5-bromo-1,3-thiazol-2-yl)-4-phenylbutanamide
CID 87753715
(2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 119290962

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of (2R)-2-amino-4-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide (CID 87753791) is (2R)-2-amino-4-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for (2R)-2-amino-4-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for (2R)-2-amino-4-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide is N[C@H](CCc1ccccc1)C(=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of (2R)-2-amino-4-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is ZKWUXBWYFJTEDQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3OS/c18-13(11-10-12-6-2-1-3-7-12)16(21)20-17-19-14-8-4-5-9-15(14)22-17/h1-3,6-7,13H,4-5,8-11,18H2,(H,19,20,21)/t13-/m1/s1.
What are the key properties of (2R)-2-amino-4-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide?
(2R)-2-amino-4-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 315.44 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 87753791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).