2-[2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide

C18H16F2N4O3S3 — CID 59135663

IUPAC2-[2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide
SMILESNC(=O)CC1CN=C(c2cc3cccc(N(C(F)F)S(=O)(=O)c4cccs4)c3[nH]2)S1
InChIInChI=1S/C18H16F2N4O3S3/c19-18(20)24(30(26,27)15-5-2-6-28-15)13-4-1-3-10-7-12(23-16(10)13)17-22-9-11(29-17)8-14(21)25/h1-7,11,18,23H,8-9H2,(H2,21,25)
InChIKeyGPNIXWBRVHUODY-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.38
Rot. Bonds7

About 2-[2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide

2-[2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide (PubChem CID 59135663) has the molecular formula C18H16F2N4O3S3 and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide
PubChem CID59135663
Molecular FormulaC18H16F2N4O3S3
Molecular Weight470.55 g/mol
Exact Mass470.04
IUPAC Name2-[2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide
SMILESNC(=O)CC1CN=C(c2cc3cccc(N(C(F)F)S(=O)(=O)c4cccs4)c3[nH]2)S1
InChIInChI=1S/C18H16F2N4O3S3/c19-18(20)24(30(26,27)15-5-2-6-28-15)13-4-1-3-10-7-12(23-16(10)13)17-22-9-11(29-17)8-14(21)25/h1-7,11,18,23H,8-9H2,(H2,21,25)
InChIKeyGPNIXWBRVHUODY-UHFFFAOYSA-N
XLogP3.38
TPSA108.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide?
The IUPAC name of 2-[2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide (CID 59135663) is 2-[2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for 2-[2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for 2-[2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide is NC(=O)CC1CN=C(c2cc3cccc(N(C(F)F)S(=O)(=O)c4cccs4)c3[nH]2)S1.
What is the InChIKey of 2-[2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide?
The InChIKey is GPNIXWBRVHUODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O3S3/c19-18(20)24(30(26,27)15-5-2-6-28-15)13-4-1-3-10-7-12(23-16(10)13)17-22-9-11(29-17)8-14(21)25/h1-7,11,18,23H,8-9H2,(H2,21,25).
What are the key properties of 2-[2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide?
2-[2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide has a molecular weight of 470.55 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 59135663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).