N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide

C20H23ClN4O3S2 — CID 23004561

IUPACN-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
SMILESCc1nc2sccn2c(=O)c1S(=O)(=O)NCC1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C20H23ClN4O3S2/c1-14-18(19(26)25-10-11-29-20(25)23-14)30(27,28)22-12-15-6-8-24(9-7-15)13-16-4-2-3-5-17(16)21/h2-5,10-11,15,22H,6-9,12-13H2,1H3
InChIKeyJCKIDSNEDCSEDB-UHFFFAOYSA-N
MW467.02 g/mol
LogP2.91
Rot. Bonds6

About N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide

N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide (PubChem CID 23004561) has the molecular formula C20H23ClN4O3S2 and a molecular weight of 467.02 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
PubChem CID23004561
Molecular FormulaC20H23ClN4O3S2
Molecular Weight467.02 g/mol
Exact Mass466.09
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
SMILESCc1nc2sccn2c(=O)c1S(=O)(=O)NCC1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C20H23ClN4O3S2/c1-14-18(19(26)25-10-11-29-20(25)23-14)30(27,28)22-12-15-6-8-24(9-7-15)13-16-4-2-3-5-17(16)21/h2-5,10-11,15,22H,6-9,12-13H2,1H3
InChIKeyJCKIDSNEDCSEDB-UHFFFAOYSA-N
XLogP2.91
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.02
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide (CID 23004561) is N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide is Cc1nc2sccn2c(=O)c1S(=O)(=O)NCC1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
The InChIKey is JCKIDSNEDCSEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3S2/c1-14-18(19(26)25-10-11-29-20(25)23-14)30(27,28)22-12-15-6-8-24(9-7-15)13-16-4-2-3-5-17(16)21/h2-5,10-11,15,22H,6-9,12-13H2,1H3.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide has a molecular weight of 467.02 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide is sourced from PubChem (CID 23004561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).