4-methyl-1-[5-(4-methylsulfonylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile

C20H25N5O3S2 — CID 142581406

IUPAC4-methyl-1-[5-(4-methylsulfonylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile
SMILESCC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3sccc23)CC1
InChIInChI=1S/C20H25N5O3S2/c1-20(14-21)4-6-23(7-5-20)17-15-3-12-29-18(15)22-13-16(17)19(26)24-8-10-25(11-9-24)30(2,27)28/h3,12-13H,4-11H2,1-2H3
InChIKeyKAQBINBQVHWYJD-UHFFFAOYSA-N
MW447.59 g/mol
LogP2.14
Rot. Bonds3

About 4-methyl-1-[5-(4-methylsulfonylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile

4-methyl-1-[5-(4-methylsulfonylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile (PubChem CID 142581406) has the molecular formula C20H25N5O3S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is 4-methyl-1-[5-(4-methylsulfonylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-[5-(4-methylsulfonylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile
PubChem CID142581406
Molecular FormulaC20H25N5O3S2
Molecular Weight447.59 g/mol
Exact Mass447.14
IUPAC Name4-methyl-1-[5-(4-methylsulfonylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile
SMILESCC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3sccc23)CC1
InChIInChI=1S/C20H25N5O3S2/c1-20(14-21)4-6-23(7-5-20)17-15-3-12-29-18(15)22-13-16(17)19(26)24-8-10-25(11-9-24)30(2,27)28/h3,12-13H,4-11H2,1-2H3
InChIKeyKAQBINBQVHWYJD-UHFFFAOYSA-N
XLogP2.14
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-methyl-1-[5-(4-methylsulfonylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile with MolForge

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Related Compounds

1-[5-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]thieno[2,3-b]pyridin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581573
4-methyl-1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile
CID 150013898
4-[4-(4-cyano-4-methylpiperidin-1-yl)-6-fluoroquinoline-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 142581619
1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(4-trimethylstannylphenyl)piperidine-4-carbonitrile
CID 171561032
1-[5-(4-acetylpiperazine-1-carbonyl)-2,3-bis(ethenyl)-4-pyridinyl]-4-methylpiperidine-4-carbonitrile
CID 142581592
1-[4-[6-(4-methylsulfonylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]phenyl]cyclopropane-1-carbonitrile
CID 142581379
1-[6,7-difluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 174205260
1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581499
[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-difluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 142581550
1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6,7-difluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581200
1-(4-methylsulfonylpiperazin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 17410554
[6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 160790904

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[5-(4-methylsulfonylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile?
The IUPAC name of 4-methyl-1-[5-(4-methylsulfonylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile (CID 142581406) is 4-methyl-1-[5-(4-methylsulfonylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-methyl-1-[5-(4-methylsulfonylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile?
The canonical SMILES for 4-methyl-1-[5-(4-methylsulfonylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile is CC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3sccc23)CC1.
What is the InChIKey of 4-methyl-1-[5-(4-methylsulfonylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile?
The InChIKey is KAQBINBQVHWYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S2/c1-20(14-21)4-6-23(7-5-20)17-15-3-12-29-18(15)22-13-16(17)19(26)24-8-10-25(11-9-24)30(2,27)28/h3,12-13H,4-11H2,1-2H3.
What are the key properties of 4-methyl-1-[5-(4-methylsulfonylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile?
4-methyl-1-[5-(4-methylsulfonylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile has a molecular weight of 447.59 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[5-(4-methylsulfonylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 142581406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).