N-(difluoromethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide

C21H22F2N4O3S3 — CID 24899516

IUPACN-(difluoromethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(c1cccs1)N(c1cccc2cc(C3=NCC(CN4CCOCC4)S3)[nH]c12)C(F)F
InChIInChI=1S/C21H22F2N4O3S3/c22-21(23)27(33(28,29)18-5-2-10-31-18)17-4-1-3-14-11-16(25-19(14)17)20-24-12-15(32-20)13-26-6-8-30-9-7-26/h1-5,10-11,15,21,25H,6-9,12-13H2
InChIKeyVMLXKJNHVAVBTR-UHFFFAOYSA-N
MW512.63 g/mol
LogP3.84
Rot. Bonds7

About N-(difluoromethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide

N-(difluoromethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide (PubChem CID 24899516) has the molecular formula C21H22F2N4O3S3 and a molecular weight of 512.63 g/mol. Its IUPAC name is N-(difluoromethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(difluoromethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
PubChem CID24899516
Molecular FormulaC21H22F2N4O3S3
Molecular Weight512.63 g/mol
Exact Mass512.08
IUPAC NameN-(difluoromethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(c1cccs1)N(c1cccc2cc(C3=NCC(CN4CCOCC4)S3)[nH]c12)C(F)F
InChIInChI=1S/C21H22F2N4O3S3/c22-21(23)27(33(28,29)18-5-2-10-31-18)17-4-1-3-14-11-16(25-19(14)17)20-24-12-15(32-20)13-26-6-8-30-9-7-26/h1-5,10-11,15,21,25H,6-9,12-13H2
InChIKeyVMLXKJNHVAVBTR-UHFFFAOYSA-N
XLogP3.84
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(difluoromethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide?
The IUPAC name of N-(difluoromethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide (CID 24899516) is N-(difluoromethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-(difluoromethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-(difluoromethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide is O=S(=O)(c1cccs1)N(c1cccc2cc(C3=NCC(CN4CCOCC4)S3)[nH]c12)C(F)F.
What is the InChIKey of N-(difluoromethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide?
The InChIKey is VMLXKJNHVAVBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3S3/c22-21(23)27(33(28,29)18-5-2-10-31-18)17-4-1-3-14-11-16(25-19(14)17)20-24-12-15(32-20)13-26-6-8-30-9-7-26/h1-5,10-11,15,21,25H,6-9,12-13H2.
What are the key properties of N-(difluoromethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide?
N-(difluoromethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide has a molecular weight of 512.63 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(difluoromethyl)-N-[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 24899516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).