benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate

C27H31N3O4S — CID 174986386

IUPACbenzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate
SMILESO=C(NCCCCC(NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1)OCc1ccccc1
InChIInChI=1S/C27H31N3O4S/c31-24(26-30-21-14-6-7-16-23(21)35-26)22(29-25(32)20-12-4-5-13-20)15-8-9-17-28-27(33)34-18-19-10-2-1-3-11-19/h1-3,6-7,10-11,14,16,20,22H,4-5,8-9,12-13,15,17-18H2,(H,28,33)(H,29,32)
InChIKeyWRIHEVKGPLWCCA-UHFFFAOYSA-N
MW493.63 g/mol
LogP5.25
Rot. Bonds11

About benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate

benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate (PubChem CID 174986386) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate
PubChem CID174986386
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Namebenzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate
SMILESO=C(NCCCCC(NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1)OCc1ccccc1
InChIInChI=1S/C27H31N3O4S/c31-24(26-30-21-14-6-7-16-23(21)35-26)22(29-25(32)20-12-4-5-13-20)15-8-9-17-28-27(33)34-18-19-10-2-1-3-11-19/h1-3,6-7,10-11,14,16,20,22H,4-5,8-9,12-13,15,17-18H2,(H,28,33)(H,29,32)
InChIKeyWRIHEVKGPLWCCA-UHFFFAOYSA-N
XLogP5.25
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-4-carbonylamino)-6-oxohexyl]carbamate
CID 121250310
benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-1-(3-phenylpropanoyl)piperidine-3-carbonyl]amino]hexyl]carbamate
CID 121250165
tert-butyl (3R)-3-[[1-(1,3-benzothiazol-2-yl)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 174987965
benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(morpholine-2-carbonylamino)-6-oxohexyl]carbamate;hydrochloride
CID 175030944
benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 121250233
N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide
CID 121262727
[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-piperidine-3-carbonyl]amino]hexyl]-benzylcarbamic acid
CID 121250154
N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;ethane
CID 145061321
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide
CID 22888620
benzyl N-[(2S)-6-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 11605650
(3R)-1-acetyl-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 154956702
(2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxolane-2-carboxamide
CID 121280095

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate (CID 174986386) is benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate is O=C(NCCCCC(NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1)OCc1ccccc1.
What is the InChIKey of benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate?
The InChIKey is WRIHEVKGPLWCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c31-24(26-30-21-14-6-7-16-23(21)35-26)22(29-25(32)20-12-4-5-13-20)15-8-9-17-28-27(33)34-18-19-10-2-1-3-11-19/h1-3,6-7,10-11,14,16,20,22H,4-5,8-9,12-13,15,17-18H2,(H,28,33)(H,29,32).
What are the key properties of benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate?
benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate has a molecular weight of 493.63 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate is sourced from PubChem (CID 174986386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).