benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-4-carbonylamino)hexyl]carbamate

C27H26N4O4S — CID 121250300

IUPACbenzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-4-carbonylamino)hexyl]carbamate
SMILESO=C(NCCCC[C@H](NC(=O)c1ccncc1)C(=O)c1nc2ccccc2s1)OCc1ccccc1
InChIInChI=1S/C27H26N4O4S/c32-24(26-31-21-10-4-5-12-23(21)36-26)22(30-25(33)20-13-16-28-17-14-20)11-6-7-15-29-27(34)35-18-19-8-2-1-3-9-19/h1-5,8-10,12-14,16-17,22H,6-7,11,15,18H2,(H,29,34)(H,30,33)/t22-/m0/s1
InChIKeyYQFGCQWXRUPMQD-QFIPXVFZSA-N
MW502.60 g/mol
LogP4.77
Rot. Bonds11

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

benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-4-carbonylamino)hexyl]carbamate (PubChem CID 121250300) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-4-carbonylamino)hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-4-carbonylamino)hexyl]carbamate
PubChem CID121250300
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC Namebenzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-4-carbonylamino)hexyl]carbamate
SMILESO=C(NCCCC[C@H](NC(=O)c1ccncc1)C(=O)c1nc2ccccc2s1)OCc1ccccc1
InChIInChI=1S/C27H26N4O4S/c32-24(26-31-21-10-4-5-12-23(21)36-26)22(30-25(33)20-13-16-28-17-14-20)11-6-7-15-29-27(34)35-18-19-8-2-1-3-9-19/h1-5,8-10,12-14,16-17,22H,6-7,11,15,18H2,(H,29,34)(H,30,33)/t22-/m0/s1
InChIKeyYQFGCQWXRUPMQD-QFIPXVFZSA-N
XLogP4.77
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.77
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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-4-carbonylamino)hexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-4-carbonylamino)hexyl]carbamate (CID 121250300) is benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-4-carbonylamino)hexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-4-carbonylamino)hexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-4-carbonylamino)hexyl]carbamate is O=C(NCCCC[C@H](NC(=O)c1ccncc1)C(=O)c1nc2ccccc2s1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-4-carbonylamino)hexyl]carbamate?
The InChIKey is YQFGCQWXRUPMQD-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26N4O4S/c32-24(26-31-21-10-4-5-12-23(21)36-26)22(30-25(33)20-13-16-28-17-14-20)11-6-7-15-29-27(34)35-18-19-8-2-1-3-9-19/h1-5,8-10,12-14,16-17,22H,6-7,11,15,18H2,(H,29,34)(H,30,33)/t22-/m0/s1.
What are the key properties of benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-4-carbonylamino)hexyl]carbamate?
benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-4-carbonylamino)hexyl]carbamate has a molecular weight of 502.60 g/mol, XLogP of 4.77, 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)-6-oxo-5-(pyridine-4-carbonylamino)hexyl]carbamate is sourced from PubChem (CID 121250300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).