[3-methyl-4-[[1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylamino]phenyl]-(4-methylpiperidin-1-yl)methanone

C23H32N4O3S — CID 100708569

IUPAC[3-methyl-4-[[1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylamino]phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCC(C)CC2)ccc1NCc1cnn([C@]2(C)CCS(=O)(=O)C2)c1
InChIInChI=1S/C23H32N4O3S/c1-17-6-9-26(10-7-17)22(28)20-4-5-21(18(2)12-20)24-13-19-14-25-27(15-19)23(3)8-11-31(29,30)16-23/h4-5,12,14-15,17,24H,6-11,13,16H2,1-3H3/t23-/m1/s1
InChIKeyXKISZTWRCUFEMA-HSZRJFAPSA-N
MW444.60 g/mol
LogP3.21
Rot. Bonds5

About [3-methyl-4-[[1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylamino]phenyl]-(4-methylpiperidin-1-yl)methanone

[3-methyl-4-[[1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylamino]phenyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 100708569) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is [3-methyl-4-[[1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylamino]phenyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-methyl-4-[[1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylamino]phenyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID100708569
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name[3-methyl-4-[[1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylamino]phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCC(C)CC2)ccc1NCc1cnn([C@]2(C)CCS(=O)(=O)C2)c1
InChIInChI=1S/C23H32N4O3S/c1-17-6-9-26(10-7-17)22(28)20-4-5-21(18(2)12-20)24-13-19-14-25-27(15-19)23(3)8-11-31(29,30)16-23/h4-5,12,14-15,17,24H,6-11,13,16H2,1-3H3/t23-/m1/s1
InChIKeyXKISZTWRCUFEMA-HSZRJFAPSA-N
XLogP3.21
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-methyl-4-[[1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylamino]phenyl]-(4-methylpiperidin-1-yl)methanone with MolForge

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Related Compounds

[3-methyl-4-(propylamino)phenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 63213608
1-(2-methoxyethyl)-N-[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]cyclobutane-1-carboxamide
CID 126793039
methyl 4-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbenzoate
CID 103569294
2-hydroxy-2-methyl-3-[[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid
CID 122077058
[4-(ethylamino)-3-methylphenyl]-(4-ethylpiperidin-1-yl)methanone
CID 63213953
[4-(benzylamino)-3-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 68579354
(2S,5R)-5-(aminomethyl)-N-[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 120786380
4-amino-3-methoxy-N-[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]butanamide;hydrochloride
CID 120588215
[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 51094040
[3-[(2-ethylanilino)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 84557978
(4,4-dimethylazepan-1-yl)-(4-hydrazinyl-3-methylphenyl)methanone
CID 65286838
[4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylphenyl]-(3-methylpiperidin-1-yl)methanone
CID 71884742

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[[1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylamino]phenyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-methyl-4-[[1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylamino]phenyl]-(4-methylpiperidin-1-yl)methanone (CID 100708569) is [3-methyl-4-[[1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylamino]phenyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-methyl-4-[[1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylamino]phenyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-methyl-4-[[1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylamino]phenyl]-(4-methylpiperidin-1-yl)methanone is Cc1cc(C(=O)N2CCC(C)CC2)ccc1NCc1cnn([C@]2(C)CCS(=O)(=O)C2)c1.
What is the InChIKey of [3-methyl-4-[[1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylamino]phenyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is XKISZTWRCUFEMA-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-17-6-9-26(10-7-17)22(28)20-4-5-21(18(2)12-20)24-13-19-14-25-27(15-19)23(3)8-11-31(29,30)16-23/h4-5,12,14-15,17,24H,6-11,13,16H2,1-3H3/t23-/m1/s1.
What are the key properties of [3-methyl-4-[[1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylamino]phenyl]-(4-methylpiperidin-1-yl)methanone?
[3-methyl-4-[[1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylamino]phenyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 444.60 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[[1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylamino]phenyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 100708569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).