N-[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine

C16H19N5O3S2 — CID 154829062

IUPACN-[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCOCc1nsc(N2CCC(N(C)C3=NS(=O)(=O)c4ccccc43)C2)n1
InChIInChI=1S/C16H19N5O3S2/c1-20(15-12-5-3-4-6-13(12)26(22,23)19-15)11-7-8-21(9-11)16-17-14(10-24-2)18-25-16/h3-6,11H,7-10H2,1-2H3
InChIKeyNICGPWGRRCBSRE-UHFFFAOYSA-N
MW393.49 g/mol
LogP1.34
Rot. Bonds4

About N-[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine

N-[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 154829062) has the molecular formula C16H19N5O3S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID154829062
Molecular FormulaC16H19N5O3S2
Molecular Weight393.49 g/mol
Exact Mass393.09
IUPAC NameN-[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCOCc1nsc(N2CCC(N(C)C3=NS(=O)(=O)c4ccccc43)C2)n1
InChIInChI=1S/C16H19N5O3S2/c1-20(15-12-5-3-4-6-13(12)26(22,23)19-15)11-7-8-21(9-11)16-17-14(10-24-2)18-25-16/h3-6,11H,7-10H2,1-2H3
InChIKeyNICGPWGRRCBSRE-UHFFFAOYSA-N
XLogP1.34
TPSA87.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 155798603
N-[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-N,5-dimethylpyrimidin-2-amine
CID 155974400
N-methyl-N-[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 155799636
N-methyl-1,1-dioxo-N-[1-[2-(triazol-2-yl)ethyl]pyrrolidin-3-yl]-1,2-benzothiazol-3-amine
CID 154829031
N-methyl-N-[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 155799470
N-methyl-N-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 154829388
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]cyclohexan-1-one
CID 79120610
N-methyl-N-[1-(9-methylpurin-6-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 154830290
3-(methoxymethyl)-5-(4-methylpiperazin-1-yl)-1,2,4-thiadiazole
CID 175647986
N-methyl-1,1-dioxo-N-[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]-1,2-benzothiazol-3-amine
CID 126919633
5-[4-(2-chlorophenyl)piperazin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole
CID 133352086
N-methyl-1,1-dioxo-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-benzothiazol-3-amine
CID 163345206

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine (CID 154829062) is N-[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine is COCc1nsc(N2CCC(N(C)C3=NS(=O)(=O)c4ccccc43)C2)n1.
What is the InChIKey of N-[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is NICGPWGRRCBSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S2/c1-20(15-12-5-3-4-6-13(12)26(22,23)19-15)11-7-8-21(9-11)16-17-14(10-24-2)18-25-16/h3-6,11H,7-10H2,1-2H3.
What are the key properties of N-[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
N-[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 393.49 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 154829062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).