N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide

C22H31N5O3S2 — CID 56513330

IUPACN-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
SMILESCc1nc(CN2CCC(C(=O)Nc3cccc(S(=O)(=O)N4CCN(C)CC4)c3)CC2)cs1
InChIInChI=1S/C22H31N5O3S2/c1-17-23-20(16-31-17)15-26-8-6-18(7-9-26)22(28)24-19-4-3-5-21(14-19)32(29,30)27-12-10-25(2)11-13-27/h3-5,14,16,18H,6-13,15H2,1-2H3,(H,24,28)
InChIKeyVJJYOSQYOQCBFB-UHFFFAOYSA-N
MW477.66 g/mol
LogP2.24
Rot. Bonds6

About N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide

N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide (PubChem CID 56513330) has the molecular formula C22H31N5O3S2 and a molecular weight of 477.66 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
PubChem CID56513330
Molecular FormulaC22H31N5O3S2
Molecular Weight477.66 g/mol
Exact Mass477.19
IUPAC NameN-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
SMILESCc1nc(CN2CCC(C(=O)Nc3cccc(S(=O)(=O)N4CCN(C)CC4)c3)CC2)cs1
InChIInChI=1S/C22H31N5O3S2/c1-17-23-20(16-31-17)15-26-8-6-18(7-9-26)22(28)24-19-4-3-5-21(14-19)32(29,30)27-12-10-25(2)11-13-27/h3-5,14,16,18H,6-13,15H2,1-2H3,(H,24,28)
InChIKeyVJJYOSQYOQCBFB-UHFFFAOYSA-N
XLogP2.24
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.66
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl]propanoic acid
CID 120613883
3-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]cyclopentane-1-carboxamide
CID 119864403
N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolidine-3-carboxamide
CID 119864452
N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56583155
N-[2-(benzenesulfonyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56583013
3-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119864402
N-(3-amino-4-methoxyphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide;dihydrochloride
CID 119419388
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(prop-2-enylcarbamoylamino)phenyl]piperidine-4-carboxamide
CID 56582320
1-(3,4-dimethoxyphenyl)sulfonyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
CID 100795659
1-acetyl-N-(3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 31297742
3-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119864405
6-methyl-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyridine-2-carboxamide
CID 60581974

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide (CID 56513330) is N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide is Cc1nc(CN2CCC(C(=O)Nc3cccc(S(=O)(=O)N4CCN(C)CC4)c3)CC2)cs1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide?
The InChIKey is VJJYOSQYOQCBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S2/c1-17-23-20(16-31-17)15-26-8-6-18(7-9-26)22(28)24-19-4-3-5-21(14-19)32(29,30)27-12-10-25(2)11-13-27/h3-5,14,16,18H,6-13,15H2,1-2H3,(H,24,28).
What are the key properties of N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide?
N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide has a molecular weight of 477.66 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 56513330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).