N-[6,6-difluoro-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide

C20H22F2N2OS2 — CID 121281473

IUPACN-[6,6-difluoro-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
SMILESCC(C)c1csc(-c2c(NC(=O)C3=CCCC3)sc3c2CCC(F)(F)C3)n1
InChIInChI=1S/C20H22F2N2OS2/c1-11(2)14-10-26-18(23-14)16-13-7-8-20(21,22)9-15(13)27-19(16)24-17(25)12-5-3-4-6-12/h5,10-11H,3-4,6-9H2,1-2H3,(H,24,25)
InChIKeyGYNIUQYJFGMBFQ-UHFFFAOYSA-N
MW408.54 g/mol
LogP6.17
Rot. Bonds4

About N-[6,6-difluoro-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide

N-[6,6-difluoro-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide (PubChem CID 121281473) has the molecular formula C20H22F2N2OS2 and a molecular weight of 408.54 g/mol. Its IUPAC name is N-[6,6-difluoro-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide.

Molecular Properties

Compound NameN-[6,6-difluoro-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
PubChem CID121281473
Molecular FormulaC20H22F2N2OS2
Molecular Weight408.54 g/mol
Exact Mass408.11
IUPAC NameN-[6,6-difluoro-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
SMILESCC(C)c1csc(-c2c(NC(=O)C3=CCCC3)sc3c2CCC(F)(F)C3)n1
InChIInChI=1S/C20H22F2N2OS2/c1-11(2)14-10-26-18(23-14)16-13-7-8-20(21,22)9-15(13)27-19(16)24-17(25)12-5-3-4-6-12/h5,10-11H,3-4,6-9H2,1-2H3,(H,24,25)
InChIKeyGYNIUQYJFGMBFQ-UHFFFAOYSA-N
XLogP6.17
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[6,6-difluoro-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide with MolForge

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Related Compounds

carbonic acid;N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
CID 121281613
carbonic acid;N-[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide
CID 121281483
carbonic acid;N-[3-(4-methyl-1,3-thiazol-2-yl)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]cyclopentene-1-carboxamide
CID 121281743
N-[3-(4-methyl-1,3-thiazol-2-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide
CID 121281577
trans-(1R,2R)-2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 118158600
N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide
CID 121281354
ethyl 4-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylate
CID 118158594
N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
CID 121281584
N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
CID 121281268
carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
CID 121281408
N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexene-1-carboxamide
CID 121281658
N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
CID 121281479

Frequently Asked Questions

What is the IUPAC name of N-[6,6-difluoro-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide?
The IUPAC name of N-[6,6-difluoro-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide (CID 121281473) is N-[6,6-difluoro-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide.
What is the SMILES notation for N-[6,6-difluoro-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide?
The canonical SMILES for N-[6,6-difluoro-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide is CC(C)c1csc(-c2c(NC(=O)C3=CCCC3)sc3c2CCC(F)(F)C3)n1.
What is the InChIKey of N-[6,6-difluoro-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide?
The InChIKey is GYNIUQYJFGMBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2OS2/c1-11(2)14-10-26-18(23-14)16-13-7-8-20(21,22)9-15(13)27-19(16)24-17(25)12-5-3-4-6-12/h5,10-11H,3-4,6-9H2,1-2H3,(H,24,25).
What are the key properties of N-[6,6-difluoro-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide?
N-[6,6-difluoro-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,6-difluoro-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide is sourced from PubChem (CID 121281473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).