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

C25H39N5OS — CID 70083275

IUPAC3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC(C2Sc3ccccc3N(CCCCC[C@]3(C)CCC[C@H](C)N3)C2=O)C1
InChIInChI=1S/C25H39N5OS/c1-18-9-8-14-25(2,28-18)13-6-3-7-15-30-20-10-4-5-11-21(20)32-22(23(30)31)19-12-16-29(17-19)24(26)27/h4-5,10-11,18-19,22,28H,3,6-9,12-17H2,1-2H3,(H3,26,27)/t18-,19?,22?,25+/m0/s1
InChIKeyGVVJDMLIDDWOTI-PJBCDTOXSA-N
MW457.69 g/mol
LogP4.19
Rot. Bonds7

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

3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]pyrrolidine-1-carboximidamide (PubChem CID 70083275) has the molecular formula C25H39N5OS and a molecular weight of 457.69 g/mol. Its IUPAC name is 3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]pyrrolidine-1-carboximidamide
PubChem CID70083275
Molecular FormulaC25H39N5OS
Molecular Weight457.69 g/mol
Exact Mass457.29
IUPAC Name3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC(C2Sc3ccccc3N(CCCCC[C@]3(C)CCC[C@H](C)N3)C2=O)C1
InChIInChI=1S/C25H39N5OS/c1-18-9-8-14-25(2,28-18)13-6-3-7-15-30-20-10-4-5-11-21(20)32-22(23(30)31)19-12-16-29(17-19)24(26)27/h4-5,10-11,18-19,22,28H,3,6-9,12-17H2,1-2H3,(H3,26,27)/t18-,19?,22?,25+/m0/s1
InChIKeyGVVJDMLIDDWOTI-PJBCDTOXSA-N
XLogP4.19
TPSA85.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.69
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]pyrrolidine-1-carboximidamide (CID 70083275) is 3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCC(C2Sc3ccccc3N(CCCCC[C@]3(C)CCC[C@H](C)N3)C2=O)C1.
What is the InChIKey of 3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]pyrrolidine-1-carboximidamide?
The InChIKey is GVVJDMLIDDWOTI-PJBCDTOXSA-N. The full InChI is InChI=1S/C25H39N5OS/c1-18-9-8-14-25(2,28-18)13-6-3-7-15-30-20-10-4-5-11-21(20)32-22(23(30)31)19-12-16-29(17-19)24(26)27/h4-5,10-11,18-19,22,28H,3,6-9,12-17H2,1-2H3,(H3,26,27)/t18-,19?,22?,25+/m0/s1.
What are the key properties of 3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]pyrrolidine-1-carboximidamide?
3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]pyrrolidine-1-carboximidamide has a molecular weight of 457.69 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 70083275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).