N-[4-methyl-5-[3-oxo-4-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide

C20H27N7O4S2 — CID 139896400

IUPACN-[4-methyl-5-[3-oxo-4-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(NC3CCN(c4ccncc4)CC3)C(=O)C2)s1
InChIInChI=1S/C20H27N7O4S2/c1-14-19(32-20(22-14)23-15(2)28)33(30,31)26-11-12-27(18(29)13-26)24-16-5-9-25(10-6-16)17-3-7-21-8-4-17/h3-4,7-8,16,24H,5-6,9-13H2,1-2H3,(H,22,23,28)
InChIKeyQYCTWSORYZRNGJ-UHFFFAOYSA-N
MW493.62 g/mol
LogP0.81
Rot. Bonds6

About N-[4-methyl-5-[3-oxo-4-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide

N-[4-methyl-5-[3-oxo-4-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide (PubChem CID 139896400) has the molecular formula C20H27N7O4S2 and a molecular weight of 493.62 g/mol. Its IUPAC name is N-[4-methyl-5-[3-oxo-4-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-methyl-5-[3-oxo-4-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
PubChem CID139896400
Molecular FormulaC20H27N7O4S2
Molecular Weight493.62 g/mol
Exact Mass493.16
IUPAC NameN-[4-methyl-5-[3-oxo-4-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(NC3CCN(c4ccncc4)CC3)C(=O)C2)s1
InChIInChI=1S/C20H27N7O4S2/c1-14-19(32-20(22-14)23-15(2)28)33(30,31)26-11-12-27(18(29)13-26)24-16-5-9-25(10-6-16)17-3-7-21-8-4-17/h3-4,7-8,16,24H,5-6,9-13H2,1-2H3,(H,22,23,28)
InChIKeyQYCTWSORYZRNGJ-UHFFFAOYSA-N
XLogP0.81
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-[3-oxo-4-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-methyl-5-[3-oxo-4-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide (CID 139896400) is N-[4-methyl-5-[3-oxo-4-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-methyl-5-[3-oxo-4-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-methyl-5-[3-oxo-4-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(NC3CCN(c4ccncc4)CC3)C(=O)C2)s1.
What is the InChIKey of N-[4-methyl-5-[3-oxo-4-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is QYCTWSORYZRNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O4S2/c1-14-19(32-20(22-14)23-15(2)28)33(30,31)26-11-12-27(18(29)13-26)24-16-5-9-25(10-6-16)17-3-7-21-8-4-17/h3-4,7-8,16,24H,5-6,9-13H2,1-2H3,(H,22,23,28).
What are the key properties of N-[4-methyl-5-[3-oxo-4-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide?
N-[4-methyl-5-[3-oxo-4-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 493.62 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-5-[3-oxo-4-[(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 139896400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).