3-(difluoromethylsulfanyl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]thiophene-2-carboxamide

C17H21F2N3OS3 — CID 86936327

IUPAC3-(difluoromethylsulfanyl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]thiophene-2-carboxamide
SMILESCc1nc(CN2CCC(CNC(=O)c3sccc3SC(F)F)CC2)cs1
InChIInChI=1S/C17H21F2N3OS3/c1-11-21-13(10-25-11)9-22-5-2-12(3-6-22)8-20-16(23)15-14(4-7-24-15)26-17(18)19/h4,7,10,12,17H,2-3,5-6,8-9H2,1H3,(H,20,23)
InChIKeyJAPBNDNDJRSSAD-UHFFFAOYSA-N
MW417.57 g/mol
LogP4.47
Rot. Bonds7

About 3-(difluoromethylsulfanyl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]thiophene-2-carboxamide

3-(difluoromethylsulfanyl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]thiophene-2-carboxamide (PubChem CID 86936327) has the molecular formula C17H21F2N3OS3 and a molecular weight of 417.57 g/mol. Its IUPAC name is 3-(difluoromethylsulfanyl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(difluoromethylsulfanyl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]thiophene-2-carboxamide
PubChem CID86936327
Molecular FormulaC17H21F2N3OS3
Molecular Weight417.57 g/mol
Exact Mass417.08
IUPAC Name3-(difluoromethylsulfanyl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]thiophene-2-carboxamide
SMILESCc1nc(CN2CCC(CNC(=O)c3sccc3SC(F)F)CC2)cs1
InChIInChI=1S/C17H21F2N3OS3/c1-11-21-13(10-25-11)9-22-5-2-12(3-6-22)8-20-16(23)15-14(4-7-24-15)26-17(18)19/h4,7,10,12,17H,2-3,5-6,8-9H2,1H3,(H,20,23)
InChIKeyJAPBNDNDJRSSAD-UHFFFAOYSA-N
XLogP4.47
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfanyl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-(difluoromethylsulfanyl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]thiophene-2-carboxamide (CID 86936327) is 3-(difluoromethylsulfanyl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(difluoromethylsulfanyl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-(difluoromethylsulfanyl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]thiophene-2-carboxamide is Cc1nc(CN2CCC(CNC(=O)c3sccc3SC(F)F)CC2)cs1.
What is the InChIKey of 3-(difluoromethylsulfanyl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]thiophene-2-carboxamide?
The InChIKey is JAPBNDNDJRSSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3OS3/c1-11-21-13(10-25-11)9-22-5-2-12(3-6-22)8-20-16(23)15-14(4-7-24-15)26-17(18)19/h4,7,10,12,17H,2-3,5-6,8-9H2,1H3,(H,20,23).
What are the key properties of 3-(difluoromethylsulfanyl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]thiophene-2-carboxamide?
3-(difluoromethylsulfanyl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]thiophene-2-carboxamide has a molecular weight of 417.57 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfanyl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 86936327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).