5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]thiophene-2-carboximidamide

C26H36N4OS2 — CID 70083298

IUPAC5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc(CC2Sc3ccccc3N(CCCCC[C@]3(C)CCC[C@H](C)N3)C2=O)s1
InChIInChI=1S/C26H36N4OS2/c1-18-9-8-15-26(2,29-18)14-6-3-7-16-30-20-10-4-5-11-21(20)33-23(25(30)31)17-19-12-13-22(32-19)24(27)28/h4-5,10-13,18,23,29H,3,6-9,14-17H2,1-2H3,(H3,27,28)/t18-,23?,26+/m0/s1
InChIKeyNZSULQRBJBUSKP-BTCHQWDBSA-N
MW484.74 g/mol
LogP5.56
Rot. Bonds9

About 5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]thiophene-2-carboximidamide

5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]thiophene-2-carboximidamide (PubChem CID 70083298) has the molecular formula C26H36N4OS2 and a molecular weight of 484.74 g/mol. Its IUPAC name is 5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]thiophene-2-carboximidamide.

Molecular Properties

Compound Name5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]thiophene-2-carboximidamide
PubChem CID70083298
Molecular FormulaC26H36N4OS2
Molecular Weight484.74 g/mol
Exact Mass484.23
IUPAC Name5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc(CC2Sc3ccccc3N(CCCCC[C@]3(C)CCC[C@H](C)N3)C2=O)s1
InChIInChI=1S/C26H36N4OS2/c1-18-9-8-15-26(2,29-18)14-6-3-7-16-30-20-10-4-5-11-21(20)33-23(25(30)31)17-19-12-13-22(32-19)24(27)28/h4-5,10-13,18,23,29H,3,6-9,14-17H2,1-2H3,(H3,27,28)/t18-,23?,26+/m0/s1
InChIKeyNZSULQRBJBUSKP-BTCHQWDBSA-N
XLogP5.56
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.74
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]thiophene-2-carboximidamide?
The IUPAC name of 5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]thiophene-2-carboximidamide (CID 70083298) is 5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]thiophene-2-carboximidamide.
What is the SMILES notation for 5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]thiophene-2-carboximidamide?
The canonical SMILES for 5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]thiophene-2-carboximidamide is [H]/N=C(\N)c1ccc(CC2Sc3ccccc3N(CCCCC[C@]3(C)CCC[C@H](C)N3)C2=O)s1.
What is the InChIKey of 5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]thiophene-2-carboximidamide?
The InChIKey is NZSULQRBJBUSKP-BTCHQWDBSA-N. The full InChI is InChI=1S/C26H36N4OS2/c1-18-9-8-15-26(2,29-18)14-6-3-7-16-30-20-10-4-5-11-21(20)33-23(25(30)31)17-19-12-13-22(32-19)24(27)28/h4-5,10-13,18,23,29H,3,6-9,14-17H2,1-2H3,(H3,27,28)/t18-,23?,26+/m0/s1.
What are the key properties of 5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]thiophene-2-carboximidamide?
5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]thiophene-2-carboximidamide has a molecular weight of 484.74 g/mol, XLogP of 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]thiophene-2-carboximidamide is sourced from PubChem (CID 70083298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).