N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)acetamide

C24H21FN4O3S2 — CID 146864182

IUPACN-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)acetamide
SMILESN#Cc1c(NC(=O)Cc2ccc3c(c2)S(=O)(=O)NC3)sc2c1CN(Cc1cccc(F)c1)CC2
InChIInChI=1S/C24H21FN4O3S2/c25-18-3-1-2-16(8-18)13-29-7-6-21-20(14-29)19(11-26)24(33-21)28-23(30)10-15-4-5-17-12-27-34(31,32)22(17)9-15/h1-5,8-9,27H,6-7,10,12-14H2,(H,28,30)
InChIKeySLKVLHHZVJNULJ-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.29
Rot. Bonds5

About N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)acetamide

N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)acetamide (PubChem CID 146864182) has the molecular formula C24H21FN4O3S2 and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound NameN-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)acetamide
PubChem CID146864182
Molecular FormulaC24H21FN4O3S2
Molecular Weight496.59 g/mol
Exact Mass496.10
IUPAC NameN-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)acetamide
SMILESN#Cc1c(NC(=O)Cc2ccc3c(c2)S(=O)(=O)NC3)sc2c1CN(Cc1cccc(F)c1)CC2
InChIInChI=1S/C24H21FN4O3S2/c25-18-3-1-2-16(8-18)13-29-7-6-21-20(14-29)19(11-26)24(33-21)28-23(30)10-15-4-5-17-12-27-34(31,32)22(17)9-15/h1-5,8-9,27H,6-7,10,12-14H2,(H,28,30)
InChIKeySLKVLHHZVJNULJ-UHFFFAOYSA-N
XLogP3.29
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)acetamide with MolForge

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Related Compounds

N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(3-cyano-4-methylsulfanylphenyl)acetamide
CID 167297861
N-[3-cyano-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)acetamide
CID 167297891
2-(2-chloro-5-methoxyphenyl)-N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetamide
CID 146279856
N-[3-cyano-6-[(3-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylsulfanylphenyl)acetamide
CID 167297884
N-[3-cyano-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide
CID 156754463
4-[2-[[3-cyano-6-ethyl-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]amino]-2-oxoethyl]benzenesulfinate
CID 167297795
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597202
methyl 3-[[3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate
CID 156754498
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195895
(3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(3-fluorophenyl)butanamide
CID 68636426
N-[6-[(2-chloro-4-fluorophenyl)methyl]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfinamoylphenyl)acetamide
CID 167297886
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-thiophen-2-ylacetamide
CID 30515949

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)acetamide?
The IUPAC name of N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)acetamide (CID 146864182) is N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)acetamide.
What is the SMILES notation for N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)acetamide?
The canonical SMILES for N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)acetamide is N#Cc1c(NC(=O)Cc2ccc3c(c2)S(=O)(=O)NC3)sc2c1CN(Cc1cccc(F)c1)CC2.
What is the InChIKey of N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)acetamide?
The InChIKey is SLKVLHHZVJNULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3S2/c25-18-3-1-2-16(8-18)13-29-7-6-21-20(14-29)19(11-26)24(33-21)28-23(30)10-15-4-5-17-12-27-34(31,32)22(17)9-15/h1-5,8-9,27H,6-7,10,12-14H2,(H,28,30).
What are the key properties of N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)acetamide?
N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)acetamide has a molecular weight of 496.59 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 146864182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).