N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide

C17H18N4O2S2 — CID 121250297

IUPACN-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide
SMILESNCCCC[C@H](NC(=O)c1cncs1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C17H18N4O2S2/c18-8-4-3-6-12(20-16(23)14-9-19-10-24-14)15(22)17-21-11-5-1-2-7-13(11)25-17/h1-2,5,7,9-10,12H,3-4,6,8,18H2,(H,20,23)/t12-/m0/s1
InChIKeyFHTGUOUJUYTNKC-LBPRGKRZSA-N
MW374.49 g/mol
LogP2.86
Rot. Bonds8

About N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide

N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 121250297) has the molecular formula C17H18N4O2S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide
PubChem CID121250297
Molecular FormulaC17H18N4O2S2
Molecular Weight374.49 g/mol
Exact Mass374.09
IUPAC NameN-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide
SMILESNCCCC[C@H](NC(=O)c1cncs1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C17H18N4O2S2/c18-8-4-3-6-12(20-16(23)14-9-19-10-24-14)15(22)17-21-11-5-1-2-7-13(11)25-17/h1-2,5,7,9-10,12H,3-4,6,8,18H2,(H,20,23)/t12-/m0/s1
InChIKeyFHTGUOUJUYTNKC-LBPRGKRZSA-N
XLogP2.86
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.86
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 N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide (CID 121250297) is N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide is NCCCC[C@H](NC(=O)c1cncs1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is FHTGUOUJUYTNKC-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N4O2S2/c18-8-4-3-6-12(20-16(23)14-9-19-10-24-14)15(22)17-21-11-5-1-2-7-13(11)25-17/h1-2,5,7,9-10,12H,3-4,6,8,18H2,(H,20,23)/t12-/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide?
N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 374.49 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 121250297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).