(2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxolane-2-carboxamide

C18H23N3O3S — CID 121280095

IUPAC(2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxolane-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCO1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C18H23N3O3S/c19-10-4-3-7-13(20-17(23)14-8-5-11-24-14)16(22)18-21-12-6-1-2-9-15(12)25-18/h1-2,6,9,13-14H,3-5,7-8,10-11,19H2,(H,20,23)/t13-,14-/m0/s1
InChIKeyPEAGDMNORWSPOH-KBPBESRZSA-N
MW361.47 g/mol
LogP2.27
Rot. Bonds8

About (2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxolane-2-carboxamide

(2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxolane-2-carboxamide (PubChem CID 121280095) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxolane-2-carboxamide
PubChem CID121280095
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name(2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxolane-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCO1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C18H23N3O3S/c19-10-4-3-7-13(20-17(23)14-8-5-11-24-14)16(22)18-21-12-6-1-2-9-15(12)25-18/h1-2,6,9,13-14H,3-5,7-8,10-11,19H2,(H,20,23)/t13-,14-/m0/s1
InChIKeyPEAGDMNORWSPOH-KBPBESRZSA-N
XLogP2.27
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.27
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

N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;ethane
CID 145061321
N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 22888610
N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide
CID 121262727
(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
benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(morpholine-2-carbonylamino)-6-oxohexyl]carbamate;hydrochloride
CID 175030944
benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate
CID 174986386
N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 121262707
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide
CID 22888620
benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-4-carbonylamino)-6-oxohexyl]carbamate
CID 121250310
actinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide
CID 22888603
N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-methoxycyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 121250185
N-[(1S)-2-amino-1-phenylethyl]oxolane-2-carboxamide
CID 57091313

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxolane-2-carboxamide (CID 121280095) is (2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxolane-2-carboxamide is NCCCC[C@H](NC(=O)[C@@H]1CCCO1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxolane-2-carboxamide?
The InChIKey is PEAGDMNORWSPOH-KBPBESRZSA-N. The full InChI is InChI=1S/C18H23N3O3S/c19-10-4-3-7-13(20-17(23)14-8-5-11-24-14)16(22)18-21-12-6-1-2-9-15(12)25-18/h1-2,6,9,13-14H,3-5,7-8,10-11,19H2,(H,20,23)/t13-,14-/m0/s1.
What are the key properties of (2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxolane-2-carboxamide?
(2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxolane-2-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxolane-2-carboxamide is sourced from PubChem (CID 121280095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).