2,4-dimethyl-N-[[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]methyl]-1,3-thiazole-5-sulfonamide

C27H36N4O3S2 — CID 22438301

IUPAC2,4-dimethyl-N-[[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]methyl]-1,3-thiazole-5-sulfonamide
SMILESCc1nc(C)c(S(=O)(=O)NCc2ccc(OC(C)C)c(CNC3CCCNC3c3ccccc3)c2)s1
InChIInChI=1S/C27H36N4O3S2/c1-18(2)34-25-13-12-21(16-30-36(32,33)27-19(3)31-20(4)35-27)15-23(25)17-29-24-11-8-14-28-26(24)22-9-6-5-7-10-22/h5-7,9-10,12-13,15,18,24,26,28-30H,8,11,14,16-17H2,1-4H3
InChIKeyPYKHFEZZIXSJKJ-UHFFFAOYSA-N
MW528.74 g/mol
LogP4.61
Rot. Bonds10

About 2,4-dimethyl-N-[[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]methyl]-1,3-thiazole-5-sulfonamide

2,4-dimethyl-N-[[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]methyl]-1,3-thiazole-5-sulfonamide (PubChem CID 22438301) has the molecular formula C27H36N4O3S2 and a molecular weight of 528.74 g/mol. Its IUPAC name is 2,4-dimethyl-N-[[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]methyl]-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]methyl]-1,3-thiazole-5-sulfonamide
PubChem CID22438301
Molecular FormulaC27H36N4O3S2
Molecular Weight528.74 g/mol
Exact Mass528.22
IUPAC Name2,4-dimethyl-N-[[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]methyl]-1,3-thiazole-5-sulfonamide
SMILESCc1nc(C)c(S(=O)(=O)NCc2ccc(OC(C)C)c(CNC3CCCNC3c3ccccc3)c2)s1
InChIInChI=1S/C27H36N4O3S2/c1-18(2)34-25-13-12-21(16-30-36(32,33)27-19(3)31-20(4)35-27)15-23(25)17-29-24-11-8-14-28-26(24)22-9-6-5-7-10-22/h5-7,9-10,12-13,15,18,24,26,28-30H,8,11,14,16-17H2,1-4H3
InChIKeyPYKHFEZZIXSJKJ-UHFFFAOYSA-N
XLogP4.61
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.74
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]methyl]-1,3-thiazole-5-sulfonamide?
The IUPAC name of 2,4-dimethyl-N-[[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]methyl]-1,3-thiazole-5-sulfonamide (CID 22438301) is 2,4-dimethyl-N-[[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]methyl]-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for 2,4-dimethyl-N-[[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]methyl]-1,3-thiazole-5-sulfonamide?
The canonical SMILES for 2,4-dimethyl-N-[[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]methyl]-1,3-thiazole-5-sulfonamide is Cc1nc(C)c(S(=O)(=O)NCc2ccc(OC(C)C)c(CNC3CCCNC3c3ccccc3)c2)s1.
What is the InChIKey of 2,4-dimethyl-N-[[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]methyl]-1,3-thiazole-5-sulfonamide?
The InChIKey is PYKHFEZZIXSJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S2/c1-18(2)34-25-13-12-21(16-30-36(32,33)27-19(3)31-20(4)35-27)15-23(25)17-29-24-11-8-14-28-26(24)22-9-6-5-7-10-22/h5-7,9-10,12-13,15,18,24,26,28-30H,8,11,14,16-17H2,1-4H3.
What are the key properties of 2,4-dimethyl-N-[[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]methyl]-1,3-thiazole-5-sulfonamide?
2,4-dimethyl-N-[[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]methyl]-1,3-thiazole-5-sulfonamide has a molecular weight of 528.74 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxyphenyl]methyl]-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 22438301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).