N-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfinyl]pyrrol-3-yl]pyridine-2-carboxamide

C19H18N4O3S — CID 123159988

IUPACN-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfinyl]pyrrol-3-yl]pyridine-2-carboxamide
SMILESCN1CCOc2cc(S(=O)n3ccc(NC(=O)c4ccccn4)c3)ccc21
InChIInChI=1S/C19H18N4O3S/c1-22-10-11-26-18-12-15(5-6-17(18)22)27(25)23-9-7-14(13-23)21-19(24)16-4-2-3-8-20-16/h2-9,12-13H,10-11H2,1H3,(H,21,24)
InChIKeyXINFRGBEBXUQGQ-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.53
Rot. Bonds4

About N-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfinyl]pyrrol-3-yl]pyridine-2-carboxamide

N-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfinyl]pyrrol-3-yl]pyridine-2-carboxamide (PubChem CID 123159988) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is N-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfinyl]pyrrol-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfinyl]pyrrol-3-yl]pyridine-2-carboxamide
PubChem CID123159988
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC NameN-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfinyl]pyrrol-3-yl]pyridine-2-carboxamide
SMILESCN1CCOc2cc(S(=O)n3ccc(NC(=O)c4ccccn4)c3)ccc21
InChIInChI=1S/C19H18N4O3S/c1-22-10-11-26-18-12-15(5-6-17(18)22)27(25)23-9-7-14(13-23)21-19(24)16-4-2-3-8-20-16/h2-9,12-13H,10-11H2,1H3,(H,21,24)
InChIKeyXINFRGBEBXUQGQ-UHFFFAOYSA-N
XLogP2.53
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfinyl]pyrrol-3-yl]pyridine-2-carboxamide?
The IUPAC name of N-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfinyl]pyrrol-3-yl]pyridine-2-carboxamide (CID 123159988) is N-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfinyl]pyrrol-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfinyl]pyrrol-3-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfinyl]pyrrol-3-yl]pyridine-2-carboxamide is CN1CCOc2cc(S(=O)n3ccc(NC(=O)c4ccccn4)c3)ccc21.
What is the InChIKey of N-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfinyl]pyrrol-3-yl]pyridine-2-carboxamide?
The InChIKey is XINFRGBEBXUQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-22-10-11-26-18-12-15(5-6-17(18)22)27(25)23-9-7-14(13-23)21-19(24)16-4-2-3-8-20-16/h2-9,12-13H,10-11H2,1H3,(H,21,24).
What are the key properties of N-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfinyl]pyrrol-3-yl]pyridine-2-carboxamide?
N-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfinyl]pyrrol-3-yl]pyridine-2-carboxamide has a molecular weight of 382.45 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfinyl]pyrrol-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 123159988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).