N-[(3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-3-yl]methanesulfonamide

C13H18N4O3S2 — CID 94782648

IUPACN-[(3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(Cc2cc(=O)n3ccsc3n2)C1
InChIInChI=1S/C13H18N4O3S2/c1-22(19,20)15-10-3-2-4-16(8-10)9-11-7-12(18)17-5-6-21-13(17)14-11/h5-7,10,15H,2-4,8-9H2,1H3/t10-/m0/s1
InChIKeyMDQOARXGWYCXDA-JTQLQIEISA-N
MW342.45 g/mol
LogP0.27
Rot. Bonds4

About N-[(3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-3-yl]methanesulfonamide

N-[(3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-3-yl]methanesulfonamide (PubChem CID 94782648) has the molecular formula C13H18N4O3S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is N-[(3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-3-yl]methanesulfonamide
PubChem CID94782648
Molecular FormulaC13H18N4O3S2
Molecular Weight342.45 g/mol
Exact Mass342.08
IUPAC NameN-[(3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(Cc2cc(=O)n3ccsc3n2)C1
InChIInChI=1S/C13H18N4O3S2/c1-22(19,20)15-10-3-2-4-16(8-10)9-11-7-12(18)17-5-6-21-13(17)14-11/h5-7,10,15H,2-4,8-9H2,1H3/t10-/m0/s1
InChIKeyMDQOARXGWYCXDA-JTQLQIEISA-N
XLogP0.27
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylate
CID 79046296
7-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 9394297
7-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 79410044
N-[(3R)-1-[(2-butyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]methanesulfonamide
CID 94825826
7-[(2-methylmorpholin-4-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17467898
7-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 119926608
7-[(4-aminopiperidin-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 119908074
7-[[(2S)-2-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2655248
7-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 115874148
7-[[(2S)-2-cyclohexylpyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 94476831
N,N-diethyl-4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-sulfonamide
CID 55498395
7-[[4-(2-oxo-1-propan-2-ylpiperidin-3-yl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 75468311

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-3-yl]methanesulfonamide (CID 94782648) is N-[(3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN(Cc2cc(=O)n3ccsc3n2)C1.
What is the InChIKey of N-[(3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is MDQOARXGWYCXDA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N4O3S2/c1-22(19,20)15-10-3-2-4-16(8-10)9-11-7-12(18)17-5-6-21-13(17)14-11/h5-7,10,15H,2-4,8-9H2,1H3/t10-/m0/s1.
What are the key properties of N-[(3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-3-yl]methanesulfonamide?
N-[(3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 342.45 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 94782648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).