2-(cyclopentylamino)ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid

C24H29N3O4S — CID 67317378

IUPAC2-(cyclopentylamino)ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid
SMILESO=C(O)N(CCNC1CCCC1)CC(Cc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C24H29N3O4S/c28-20-11-10-19(22-21(20)26-23(29)32-22)17(14-16-6-2-1-3-7-16)15-27(24(30)31)13-12-25-18-8-4-5-9-18/h1-3,6-7,10-11,17-18,25,28H,4-5,8-9,12-15H2,(H,26,29)(H,30,31)
InChIKeyPXSYYVDHHGMXBM-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.13
Rot. Bonds9

About 2-(cyclopentylamino)ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid

2-(cyclopentylamino)ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid (PubChem CID 67317378) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-(cyclopentylamino)ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid.

Molecular Properties

Compound Name2-(cyclopentylamino)ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid
PubChem CID67317378
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name2-(cyclopentylamino)ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid
SMILESO=C(O)N(CCNC1CCCC1)CC(Cc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C24H29N3O4S/c28-20-11-10-19(22-21(20)26-23(29)32-22)17(14-16-6-2-1-3-7-16)15-27(24(30)31)13-12-25-18-8-4-5-9-18/h1-3,6-7,10-11,17-18,25,28H,4-5,8-9,12-15H2,(H,26,29)(H,30,31)
InChIKeyPXSYYVDHHGMXBM-UHFFFAOYSA-N
XLogP4.13
TPSA105.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-(4-chlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid
CID 68717728
2-[2-(diethylamino)ethyl-[3-[2-(3-methylphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid
CID 68715452
7-[2-[2-[3-[2-(cyclohexylamino)ethyl]phenyl]ethylamino]-1,1-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 69158963
[2-benzyl-4-(cyclohexylamino)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butan-2-yl] carbamate
CID 67120203
2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl-[(2S)-2-phenylpropyl]carbamic acid
CID 69078344
N-cyclooctyl-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide
CID 87439858
7-[(1R)-2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)
CID 87728117
7-[2-[2-[3-[(2,2-diphenylethylamino)methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 67166865
7-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 71168725
benzyl N-[1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate
CID 59263856
N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)-N-(thian-4-yl)propanamide
CID 59263873
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 24900871

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylamino)ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid?
The IUPAC name of 2-(cyclopentylamino)ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid (CID 67317378) is 2-(cyclopentylamino)ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid.
What is the SMILES notation for 2-(cyclopentylamino)ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid?
The canonical SMILES for 2-(cyclopentylamino)ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid is O=C(O)N(CCNC1CCCC1)CC(Cc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12.
What is the InChIKey of 2-(cyclopentylamino)ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid?
The InChIKey is PXSYYVDHHGMXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c28-20-11-10-19(22-21(20)26-23(29)32-22)17(14-16-6-2-1-3-7-16)15-27(24(30)31)13-12-25-18-8-4-5-9-18/h1-3,6-7,10-11,17-18,25,28H,4-5,8-9,12-15H2,(H,26,29)(H,30,31).
What are the key properties of 2-(cyclopentylamino)ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid?
2-(cyclopentylamino)ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid has a molecular weight of 455.58 g/mol, XLogP of 4.13, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylamino)ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid is sourced from PubChem (CID 67317378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).