N-[1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methanesulfonamide

C21H26N6O2S2 — CID 58706645

IUPACN-[1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methanesulfonamide
SMILESCc1ccnc(Nc2cccc(-c3cnc(CN4CCC(NS(C)(=O)=O)CC4)s3)n2)c1
InChIInChI=1S/C21H26N6O2S2/c1-15-6-9-22-20(12-15)25-19-5-3-4-17(24-19)18-13-23-21(30-18)14-27-10-7-16(8-11-27)26-31(2,28)29/h3-6,9,12-13,16,26H,7-8,10-11,14H2,1-2H3,(H,22,24,25)
InChIKeySRMSTIUZERBWLB-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.17
Rot. Bonds7

About N-[1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methanesulfonamide

N-[1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methanesulfonamide (PubChem CID 58706645) has the molecular formula C21H26N6O2S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methanesulfonamide
PubChem CID58706645
Molecular FormulaC21H26N6O2S2
Molecular Weight458.61 g/mol
Exact Mass458.16
IUPAC NameN-[1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methanesulfonamide
SMILESCc1ccnc(Nc2cccc(-c3cnc(CN4CCC(NS(C)(=O)=O)CC4)s3)n2)c1
InChIInChI=1S/C21H26N6O2S2/c1-15-6-9-22-20(12-15)25-19-5-3-4-17(24-19)18-13-23-21(30-18)14-27-10-7-16(8-11-27)26-31(2,28)29/h3-6,9,12-13,16,26H,7-8,10-11,14H2,1-2H3,(H,22,24,25)
InChIKeySRMSTIUZERBWLB-UHFFFAOYSA-N
XLogP3.17
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methanesulfonamide (CID 58706645) is N-[1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methanesulfonamide is Cc1ccnc(Nc2cccc(-c3cnc(CN4CCC(NS(C)(=O)=O)CC4)s3)n2)c1.
What is the InChIKey of N-[1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methanesulfonamide?
The InChIKey is SRMSTIUZERBWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S2/c1-15-6-9-22-20(12-15)25-19-5-3-4-17(24-19)18-13-23-21(30-18)14-27-10-7-16(8-11-27)26-31(2,28)29/h3-6,9,12-13,16,26H,7-8,10-11,14H2,1-2H3,(H,22,24,25).
What are the key properties of N-[1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methanesulfonamide?
N-[1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 458.61 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 58706645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).