N-[[1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-2-yl]methyl]methanesulfonamide

C21H25ClN4O3S2 — CID 55677976

IUPACN-[[1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-2-yl]methyl]methanesulfonamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N3CCCCC3CNS(C)(=O)=O)cc12
InChIInChI=1S/C21H25ClN4O3S2/c1-14-18-11-19(20(27)25-10-4-3-5-17(25)12-23-31(2,28)29)30-21(18)26(24-14)13-15-6-8-16(22)9-7-15/h6-9,11,17,23H,3-5,10,12-13H2,1-2H3
InChIKeyRLWAERCWAVHNLE-UHFFFAOYSA-N
MW481.04 g/mol
LogP3.65
Rot. Bonds6

About N-[[1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-2-yl]methyl]methanesulfonamide

N-[[1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-2-yl]methyl]methanesulfonamide (PubChem CID 55677976) has the molecular formula C21H25ClN4O3S2 and a molecular weight of 481.04 g/mol. Its IUPAC name is N-[[1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-2-yl]methyl]methanesulfonamide
PubChem CID55677976
Molecular FormulaC21H25ClN4O3S2
Molecular Weight481.04 g/mol
Exact Mass480.11
IUPAC NameN-[[1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-2-yl]methyl]methanesulfonamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N3CCCCC3CNS(C)(=O)=O)cc12
InChIInChI=1S/C21H25ClN4O3S2/c1-14-18-11-19(20(27)25-10-4-3-5-17(25)12-23-31(2,28)29)30-21(18)26(24-14)13-15-6-8-16(22)9-7-15/h6-9,11,17,23H,3-5,10,12-13H2,1-2H3
InChIKeyRLWAERCWAVHNLE-UHFFFAOYSA-N
XLogP3.65
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 27670273
methyl 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylate
CID 112809189
N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 55677966
1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 4985598
1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 55670424
1-[(4-chlorophenyl)methyl]-3-methyl-N-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 27647797
[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 25296363
(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-[2-(methylsulfonylmethyl)piperidin-1-yl]methanone
CID 136546964
azocan-1-yl-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)methanone
CID 8502494
(2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2526960
[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 154835011
azetidin-1-yl-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 17423880

Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-2-yl]methyl]methanesulfonamide (CID 55677976) is N-[[1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-2-yl]methyl]methanesulfonamide is Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N3CCCCC3CNS(C)(=O)=O)cc12.
What is the InChIKey of N-[[1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-2-yl]methyl]methanesulfonamide?
The InChIKey is RLWAERCWAVHNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3S2/c1-14-18-11-19(20(27)25-10-4-3-5-17(25)12-23-31(2,28)29)30-21(18)26(24-14)13-15-6-8-16(22)9-7-15/h6-9,11,17,23H,3-5,10,12-13H2,1-2H3.
What are the key properties of N-[[1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-2-yl]methyl]methanesulfonamide?
N-[[1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-2-yl]methyl]methanesulfonamide has a molecular weight of 481.04 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 55677976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).