benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-4-carbonylamino)-6-oxohexyl]carbamate

C27H31N3O5S — CID 121250310

IUPACbenzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-4-carbonylamino)-6-oxohexyl]carbamate
SMILESO=C(NCCCC[C@H](NC(=O)C1CCOCC1)C(=O)c1nc2ccccc2s1)OCc1ccccc1
InChIInChI=1S/C27H31N3O5S/c31-24(26-30-21-10-4-5-12-23(21)36-26)22(29-25(32)20-13-16-34-17-14-20)11-6-7-15-28-27(33)35-18-19-8-2-1-3-9-19/h1-5,8-10,12,20,22H,6-7,11,13-18H2,(H,28,33)(H,29,32)/t22-/m0/s1
InChIKeyIIJNFTJBFSGJHU-QFIPXVFZSA-N
MW509.63 g/mol
LogP4.49
Rot. Bonds11

About benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-4-carbonylamino)-6-oxohexyl]carbamate

benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-4-carbonylamino)-6-oxohexyl]carbamate (PubChem CID 121250310) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-4-carbonylamino)-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-4-carbonylamino)-6-oxohexyl]carbamate
PubChem CID121250310
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Namebenzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-4-carbonylamino)-6-oxohexyl]carbamate
SMILESO=C(NCCCC[C@H](NC(=O)C1CCOCC1)C(=O)c1nc2ccccc2s1)OCc1ccccc1
InChIInChI=1S/C27H31N3O5S/c31-24(26-30-21-10-4-5-12-23(21)36-26)22(29-25(32)20-13-16-34-17-14-20)11-6-7-15-28-27(33)35-18-19-8-2-1-3-9-19/h1-5,8-10,12,20,22H,6-7,11,13-18H2,(H,28,33)(H,29,32)/t22-/m0/s1
InChIKeyIIJNFTJBFSGJHU-QFIPXVFZSA-N
XLogP4.49
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.49
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

benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate
CID 174986386
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)-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-[(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
N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;ethane
CID 145061321
(2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxolane-2-carboxamide
CID 121280095
[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-piperidine-3-carbonyl]amino]hexyl]-benzylcarbamic acid
CID 121250154
benzyl N-[(5S)-6-amino-5-[[(2S)-2-amino-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate
CID 150229824
benzyl N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 143593118
(3R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 121262767

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-4-carbonylamino)-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-4-carbonylamino)-6-oxohexyl]carbamate (CID 121250310) is benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-4-carbonylamino)-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-4-carbonylamino)-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-4-carbonylamino)-6-oxohexyl]carbamate is O=C(NCCCC[C@H](NC(=O)C1CCOCC1)C(=O)c1nc2ccccc2s1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-4-carbonylamino)-6-oxohexyl]carbamate?
The InChIKey is IIJNFTJBFSGJHU-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31N3O5S/c31-24(26-30-21-10-4-5-12-23(21)36-26)22(29-25(32)20-13-16-34-17-14-20)11-6-7-15-28-27(33)35-18-19-8-2-1-3-9-19/h1-5,8-10,12,20,22H,6-7,11,13-18H2,(H,28,33)(H,29,32)/t22-/m0/s1.
What are the key properties of benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-4-carbonylamino)-6-oxohexyl]carbamate?
benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-4-carbonylamino)-6-oxohexyl]carbamate has a molecular weight of 509.63 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-4-carbonylamino)-6-oxohexyl]carbamate is sourced from PubChem (CID 121250310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).