N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

C₃₃H₃₇N₅O₄S — CID 152780094

About N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 152780094) has the molecular formula C₃₃H₃₇N₅O₄S and a molecular weight of 599.76 g/mol. Its IUPAC name is N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 152780094
• Molecular Formula: C₃₃H₃₇N₅O₄S
• Molecular Weight: 599.76 g/mol
• Exact Mass: 599.26
• IUPAC Name: N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: CN1C(=O)CSc2ccc(C(=O)NCC3CCN(c4ccc(NC(=O)Nc5ccc(OC6CCCC6)cc5)cc4)C3)cc21
• InChI: InChI=1S/C33H37N5O4S/c1-37-29-18-23(6-15-30(29)43-21-31(37)39)32(40)34-19-22-16-17-38(20-22)26-11-7-24(8-12-26)35-33(41)36-25-9-13-28(14-10-25)42-27-4-2-3-5-27/h6-15,18,22,27H,2-5,16-17,19-21H2,1H3,(H,34,40)(H2,35,36,41)
• InChIKey: QGQQLZJUZDJETA-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.76
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 152780094) is N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is CN1C(=O)CSc2ccc(C(=O)NCC3CCN(c4ccc(NC(=O)Nc5ccc(OC6CCCC6)cc5)cc4)C3)cc21.

What is the InChIKey of N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The InChIKey is QGQQLZJUZDJETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O4S/c1-37-29-18-23(6-15-30(29)43-21-31(37)39)32(40)34-19-22-16-17-38(20-22)26-11-7-24(8-12-26)35-33(41)36-25-9-13-28(14-10-25)42-27-4-2-3-5-27/h6-15,18,22,27H,2-5,16-17,19-21H2,1H3,(H,34,40)(H2,35,36,41).

What are the key properties of N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 599.76 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 152780094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152780094 — identifiers, structure, computed properties (public domain)

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