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

C27H36N4O3S2 — CID 18533755

IUPACN-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-propan-2-yl-1,3-thiazole-5-sulfonamide
SMILESCOc1ccc(N(C(C)C)S(=O)(=O)c2sc(C)nc2C)cc1CNC1CCCNC1c1ccccc1
InChIInChI=1S/C27H36N4O3S2/c1-18(2)31(36(32,33)27-19(3)30-20(4)35-27)23-13-14-25(34-5)22(16-23)17-29-24-12-9-15-28-26(24)21-10-7-6-8-11-21/h6-8,10-11,13-14,16,18,24,26,28-29H,9,12,15,17H2,1-5H3
InChIKeyVWNODFQKKKCTRU-UHFFFAOYSA-N
MW528.74 g/mol
LogP4.96
Rot. Bonds9

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

N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-propan-2-yl-1,3-thiazole-5-sulfonamide (PubChem CID 18533755) has the molecular formula C27H36N4O3S2 and a molecular weight of 528.74 g/mol. Its IUPAC name is N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-propan-2-yl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-propan-2-yl-1,3-thiazole-5-sulfonamide
PubChem CID18533755
Molecular FormulaC27H36N4O3S2
Molecular Weight528.74 g/mol
Exact Mass528.22
IUPAC NameN-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-propan-2-yl-1,3-thiazole-5-sulfonamide
SMILESCOc1ccc(N(C(C)C)S(=O)(=O)c2sc(C)nc2C)cc1CNC1CCCNC1c1ccccc1
InChIInChI=1S/C27H36N4O3S2/c1-18(2)31(36(32,33)27-19(3)30-20(4)35-27)23-13-14-25(34-5)22(16-23)17-29-24-12-9-15-28-26(24)21-10-7-6-8-11-21/h6-8,10-11,13-14,16,18,24,26,28-29H,9,12,15,17H2,1-5H3
InChIKeyVWNODFQKKKCTRU-UHFFFAOYSA-N
XLogP4.96
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.74
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-propan-2-yl-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-propan-2-yl-1,3-thiazole-5-sulfonamide (CID 18533755) is N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-propan-2-yl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-propan-2-yl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-propan-2-yl-1,3-thiazole-5-sulfonamide is COc1ccc(N(C(C)C)S(=O)(=O)c2sc(C)nc2C)cc1CNC1CCCNC1c1ccccc1.
What is the InChIKey of N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-propan-2-yl-1,3-thiazole-5-sulfonamide?
The InChIKey is VWNODFQKKKCTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S2/c1-18(2)31(36(32,33)27-19(3)30-20(4)35-27)23-13-14-25(34-5)22(16-23)17-29-24-12-9-15-28-26(24)21-10-7-6-8-11-21/h6-8,10-11,13-14,16,18,24,26,28-29H,9,12,15,17H2,1-5H3.
What are the key properties of N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-propan-2-yl-1,3-thiazole-5-sulfonamide?
N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-propan-2-yl-1,3-thiazole-5-sulfonamide has a molecular weight of 528.74 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-2,4-dimethyl-N-propan-2-yl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 18533755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).