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

C21H25FN4O3S2 — CID 23004603

IUPACN-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
SMILESCc1nc2scc(C)n2c(=O)c1S(=O)(=O)NCC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H25FN4O3S2/c1-14-13-30-21-24-15(2)19(20(27)26(14)21)31(28,29)23-11-16-7-9-25(10-8-16)12-17-3-5-18(22)6-4-17/h3-6,13,16,23H,7-12H2,1-2H3
InChIKeyCPXKPOWBQACPCN-UHFFFAOYSA-N
MW464.59 g/mol
LogP2.70
Rot. Bonds6

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

N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide (PubChem CID 23004603) has the molecular formula C21H25FN4O3S2 and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide.

Molecular Properties

Compound NameN-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
PubChem CID23004603
Molecular FormulaC21H25FN4O3S2
Molecular Weight464.59 g/mol
Exact Mass464.14
IUPAC NameN-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
SMILESCc1nc2scc(C)n2c(=O)c1S(=O)(=O)NCC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H25FN4O3S2/c1-14-13-30-21-24-15(2)19(20(27)26(14)21)31(28,29)23-11-16-7-9-25(10-8-16)12-17-3-5-18(22)6-4-17/h3-6,13,16,23H,7-12H2,1-2H3
InChIKeyCPXKPOWBQACPCN-UHFFFAOYSA-N
XLogP2.70
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
The IUPAC name of N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide (CID 23004603) is N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide.
What is the SMILES notation for N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
The canonical SMILES for N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide is Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)NCC1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
The InChIKey is CPXKPOWBQACPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S2/c1-14-13-30-21-24-15(2)19(20(27)26(14)21)31(28,29)23-11-16-7-9-25(10-8-16)12-17-3-5-18(22)6-4-17/h3-6,13,16,23H,7-12H2,1-2H3.
What are the key properties of N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide has a molecular weight of 464.59 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide is sourced from PubChem (CID 23004603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).