N-[5-(1,3-benzothiazol-2-yl)-2H-pyrrol-4-yl]oxane-4-carboxamide

C17H17N3O2S — CID 158377370

IUPACN-[5-(1,3-benzothiazol-2-yl)-2H-pyrrol-4-yl]oxane-4-carboxamide
SMILESO=C(NC1=CCN=C1c1nc2ccccc2s1)C1CCOCC1
InChIInChI=1S/C17H17N3O2S/c21-16(11-6-9-22-10-7-11)19-13-5-8-18-15(13)17-20-12-3-1-2-4-14(12)23-17/h1-5,11H,6-10H2,(H,19,21)
InChIKeyYQTSXCPIXWEBCT-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.53
Rot. Bonds3

About N-[5-(1,3-benzothiazol-2-yl)-2H-pyrrol-4-yl]oxane-4-carboxamide

N-[5-(1,3-benzothiazol-2-yl)-2H-pyrrol-4-yl]oxane-4-carboxamide (PubChem CID 158377370) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2H-pyrrol-4-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2H-pyrrol-4-yl]oxane-4-carboxamide
PubChem CID158377370
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2H-pyrrol-4-yl]oxane-4-carboxamide
SMILESO=C(NC1=CCN=C1c1nc2ccccc2s1)C1CCOCC1
InChIInChI=1S/C17H17N3O2S/c21-16(11-6-9-22-10-7-11)19-13-5-8-18-15(13)17-20-12-3-1-2-4-14(12)23-17/h1-5,11H,6-10H2,(H,19,21)
InChIKeyYQTSXCPIXWEBCT-UHFFFAOYSA-N
XLogP2.53
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2H-pyrrol-4-yl]oxane-4-carboxamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2H-pyrrol-4-yl]oxane-4-carboxamide (CID 158377370) is N-[5-(1,3-benzothiazol-2-yl)-2H-pyrrol-4-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2H-pyrrol-4-yl]oxane-4-carboxamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2H-pyrrol-4-yl]oxane-4-carboxamide is O=C(NC1=CCN=C1c1nc2ccccc2s1)C1CCOCC1.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2H-pyrrol-4-yl]oxane-4-carboxamide?
The InChIKey is YQTSXCPIXWEBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c21-16(11-6-9-22-10-7-11)19-13-5-8-18-15(13)17-20-12-3-1-2-4-14(12)23-17/h1-5,11H,6-10H2,(H,19,21).
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2H-pyrrol-4-yl]oxane-4-carboxamide?
N-[5-(1,3-benzothiazol-2-yl)-2H-pyrrol-4-yl]oxane-4-carboxamide has a molecular weight of 327.41 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-2-yl)-2H-pyrrol-4-yl]oxane-4-carboxamide is sourced from PubChem (CID 158377370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).