N-[(2S)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-phenylacetyl)amino]propan-2-yl]propanamide

C21H22ClN3O2S — CID 142442625

IUPACN-[(2S)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-phenylacetyl)amino]propan-2-yl]propanamide
SMILESCCC(=O)N[C@H](CNC(=O)Cc1ccccc1)Cc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H22ClN3O2S/c1-2-19(26)24-16(13-23-20(27)10-14-6-4-3-5-7-14)12-21-25-17-9-8-15(22)11-18(17)28-21/h3-9,11,16H,2,10,12-13H2,1H3,(H,23,27)(H,24,26)/t16-/m0/s1
InChIKeyMIVQSTHGDYHEON-INIZCTEOSA-N
MW415.95 g/mol
LogP3.75
Rot. Bonds8

About N-[(2S)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-phenylacetyl)amino]propan-2-yl]propanamide

N-[(2S)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-phenylacetyl)amino]propan-2-yl]propanamide (PubChem CID 142442625) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is N-[(2S)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-phenylacetyl)amino]propan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2S)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-phenylacetyl)amino]propan-2-yl]propanamide
PubChem CID142442625
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC NameN-[(2S)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-phenylacetyl)amino]propan-2-yl]propanamide
SMILESCCC(=O)N[C@H](CNC(=O)Cc1ccccc1)Cc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H22ClN3O2S/c1-2-19(26)24-16(13-23-20(27)10-14-6-4-3-5-7-14)12-21-25-17-9-8-15(22)11-18(17)28-21/h3-9,11,16H,2,10,12-13H2,1H3,(H,23,27)(H,24,26)/t16-/m0/s1
InChIKeyMIVQSTHGDYHEON-INIZCTEOSA-N
XLogP3.75
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-phenylacetyl)amino]propan-2-yl]propanamide?
The IUPAC name of N-[(2S)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-phenylacetyl)amino]propan-2-yl]propanamide (CID 142442625) is N-[(2S)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-phenylacetyl)amino]propan-2-yl]propanamide.
What is the SMILES notation for N-[(2S)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-phenylacetyl)amino]propan-2-yl]propanamide?
The canonical SMILES for N-[(2S)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-phenylacetyl)amino]propan-2-yl]propanamide is CCC(=O)N[C@H](CNC(=O)Cc1ccccc1)Cc1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-[(2S)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-phenylacetyl)amino]propan-2-yl]propanamide?
The InChIKey is MIVQSTHGDYHEON-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-2-19(26)24-16(13-23-20(27)10-14-6-4-3-5-7-14)12-21-25-17-9-8-15(22)11-18(17)28-21/h3-9,11,16H,2,10,12-13H2,1H3,(H,23,27)(H,24,26)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-phenylacetyl)amino]propan-2-yl]propanamide?
N-[(2S)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-phenylacetyl)amino]propan-2-yl]propanamide has a molecular weight of 415.95 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-[(2-phenylacetyl)amino]propan-2-yl]propanamide is sourced from PubChem (CID 142442625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).