N-[2-[5-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide

C22H22F2N4O3S3 — CID 59136112

IUPACN-[2-[5-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
SMILESCN(c1cccc2cc(C3=NCC(CC(=O)N4CCC(F)(F)C4)S3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C22H22F2N4O3S3/c1-27(34(30,31)19-6-3-9-32-19)17-5-2-4-14-10-16(26-20(14)17)21-25-12-15(33-21)11-18(29)28-8-7-22(23,24)13-28/h2-6,9-10,15,26H,7-8,11-13H2,1H3
InChIKeyKZLSFHIROKDIDS-UHFFFAOYSA-N
MW524.64 g/mol
LogP4.17
Rot. Bonds6

About N-[2-[5-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide

N-[2-[5-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide (PubChem CID 59136112) has the molecular formula C22H22F2N4O3S3 and a molecular weight of 524.64 g/mol. Its IUPAC name is N-[2-[5-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
PubChem CID59136112
Molecular FormulaC22H22F2N4O3S3
Molecular Weight524.64 g/mol
Exact Mass524.08
IUPAC NameN-[2-[5-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
SMILESCN(c1cccc2cc(C3=NCC(CC(=O)N4CCC(F)(F)C4)S3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C22H22F2N4O3S3/c1-27(34(30,31)19-6-3-9-32-19)17-5-2-4-14-10-16(26-20(14)17)21-25-12-15(33-21)11-18(29)28-8-7-22(23,24)13-28/h2-6,9-10,15,26H,7-8,11-13H2,1H3
InChIKeyKZLSFHIROKDIDS-UHFFFAOYSA-N
XLogP4.17
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[5-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[2-[5-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide (CID 59136112) is N-[2-[5-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[5-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-[5-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide is CN(c1cccc2cc(C3=NCC(CC(=O)N4CCC(F)(F)C4)S3)[nH]c12)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-[5-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide?
The InChIKey is KZLSFHIROKDIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3S3/c1-27(34(30,31)19-6-3-9-32-19)17-5-2-4-14-10-16(26-20(14)17)21-25-12-15(33-21)11-18(29)28-8-7-22(23,24)13-28/h2-6,9-10,15,26H,7-8,11-13H2,1H3.
What are the key properties of N-[2-[5-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide?
N-[2-[5-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide has a molecular weight of 524.64 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 59136112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).