ethyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoate

C28H35N3O4S — CID 170274231

IUPACethyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c1nc2ccccc2s1
InChIInChI=1S/C28H35N3O4S/c1-2-34-28(33)24(30-26(32)27-31-23-8-3-4-9-25(23)36-27)19-21-10-12-22(13-11-21)35-18-6-5-7-20-14-16-29-17-15-20/h3-4,8-13,20,24,29H,2,5-7,14-19H2,1H3,(H,30,32)
InChIKeyIMLRVDMWGZTJKG-UHFFFAOYSA-N
MW509.67 g/mol
LogP4.75
Rot. Bonds12

About ethyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoate

ethyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoate (PubChem CID 170274231) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is ethyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoate
PubChem CID170274231
Molecular FormulaC28H35N3O4S
Molecular Weight509.67 g/mol
Exact Mass509.23
IUPAC Nameethyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c1nc2ccccc2s1
InChIInChI=1S/C28H35N3O4S/c1-2-34-28(33)24(30-26(32)27-31-23-8-3-4-9-25(23)36-27)19-21-10-12-22(13-11-21)35-18-6-5-7-20-14-16-29-17-15-20/h3-4,8-13,20,24,29H,2,5-7,14-19H2,1H3,(H,30,32)
InChIKeyIMLRVDMWGZTJKG-UHFFFAOYSA-N
XLogP4.75
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 146366024
2-[[5-[2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 167020129
(2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 10322684
2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride
CID 70042858
ethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate
CID 142699943
(2S)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-[(3-sulfino-3H-indole-2-carbonyl)amino]propanoic acid
CID 163750315
3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-(1-sulfinopentylamino)propanoic acid
CID 59922506
(2R)-2-(butylsulfonylmethyl)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 46705425
2-[1-(1H-indol-2-yl)ethenylamino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 163861673
ethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)benzoyl]amino]-3-phenylpropanoate
CID 22094833
bis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid
CID 54237098
ethyl (2R)-2-[[3,5-dichloro-2-hydroxy-4-(2-piperidin-4-ylethoxy)benzoyl]amino]-3-phenylpropanoate
CID 59901922

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoate?
The IUPAC name of ethyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoate (CID 170274231) is ethyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoate?
The canonical SMILES for ethyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c1nc2ccccc2s1.
What is the InChIKey of ethyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoate?
The InChIKey is IMLRVDMWGZTJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-2-34-28(33)24(30-26(32)27-31-23-8-3-4-9-25(23)36-27)19-21-10-12-22(13-11-21)35-18-6-5-7-20-14-16-29-17-15-20/h3-4,8-13,20,24,29H,2,5-7,14-19H2,1H3,(H,30,32).
What are the key properties of ethyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoate?
ethyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoate has a molecular weight of 509.67 g/mol, XLogP of 4.75, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoate is sourced from PubChem (CID 170274231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).