N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C24H27N3O2S — CID 121250174

IUPACN-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESNCCCC[C@H](NC(=O)C1CCc2ccccc2C1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C24H27N3O2S/c25-14-6-5-10-20(22(28)24-27-19-9-3-4-11-21(19)30-24)26-23(29)18-13-12-16-7-1-2-8-17(16)15-18/h1-4,7-9,11,18,20H,5-6,10,12-15,25H2,(H,26,29)/t18?,20-/m0/s1
InChIKeyWCRBYVOFINPETA-IJHRGXPZSA-N
MW421.57 g/mol
LogP3.90
Rot. Bonds8

About N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 121250174) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID121250174
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC NameN-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESNCCCC[C@H](NC(=O)C1CCc2ccccc2C1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C24H27N3O2S/c25-14-6-5-10-20(22(28)24-27-19-9-3-4-11-21(19)30-24)26-23(29)18-13-12-16-7-1-2-8-17(16)15-18/h1-4,7-9,11,18,20H,5-6,10,12-15,25H2,(H,26,29)/t18?,20-/m0/s1
InChIKeyWCRBYVOFINPETA-IJHRGXPZSA-N
XLogP3.90
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 121250174) is N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is NCCCC[C@H](NC(=O)C1CCc2ccccc2C1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is WCRBYVOFINPETA-IJHRGXPZSA-N. The full InChI is InChI=1S/C24H27N3O2S/c25-14-6-5-10-20(22(28)24-27-19-9-3-4-11-21(19)30-24)26-23(29)18-13-12-16-7-1-2-8-17(16)15-18/h1-4,7-9,11,18,20H,5-6,10,12-15,25H2,(H,26,29)/t18?,20-/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 121250174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).