N-[2-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide

C19H22N4O4S2 — CID 177333284

IUPACN-[2-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC1(CNC(=O)CSc2nc3ccc(NC(=O)C4CNC(=O)C4)cc3s2)COC1
InChIInChI=1S/C19H22N4O4S2/c1-19(9-27-10-19)8-21-16(25)7-28-18-23-13-3-2-12(5-14(13)29-18)22-17(26)11-4-15(24)20-6-11/h2-3,5,11H,4,6-10H2,1H3,(H,20,24)(H,21,25)(H,22,26)
InChIKeyWAPRHUSHYJLMTR-UHFFFAOYSA-N
MW434.54 g/mol
LogP1.62
Rot. Bonds7

About N-[2-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide

N-[2-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 177333284) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[2-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID177333284
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC NameN-[2-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC1(CNC(=O)CSc2nc3ccc(NC(=O)C4CNC(=O)C4)cc3s2)COC1
InChIInChI=1S/C19H22N4O4S2/c1-19(9-27-10-19)8-21-16(25)7-28-18-23-13-3-2-12(5-14(13)29-18)22-17(26)11-4-15(24)20-6-11/h2-3,5,11H,4,6-10H2,1H3,(H,20,24)(H,21,25)(H,22,26)
InChIKeyWAPRHUSHYJLMTR-UHFFFAOYSA-N
XLogP1.62
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide
CID 177333281
methyl (2S,4S)-4-[[2-[[6-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]oxolane-2-carboxylate
CID 177333175
5-oxo-N-[2-(oxolan-3-ylsulfamoylmethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide
CID 177333419
methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 5004223
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide
CID 55150236
1-(2-hydroxyethyl)-2-oxo-N-[2-[2-oxo-2-[[(3R)-oxolan-3-yl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]piperidine-4-carboxamide
CID 177333275
N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1253902
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702575
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide
CID 46264103
methyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 3750114
N-[2-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-hydroxyoxolane-2-carboxamide
CID 177333174

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide (CID 177333284) is N-[2-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide is CC1(CNC(=O)CSc2nc3ccc(NC(=O)C4CNC(=O)C4)cc3s2)COC1.
What is the InChIKey of N-[2-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WAPRHUSHYJLMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c1-19(9-27-10-19)8-21-16(25)7-28-18-23-13-3-2-12(5-14(13)29-18)22-17(26)11-4-15(24)20-6-11/h2-3,5,11H,4,6-10H2,1H3,(H,20,24)(H,21,25)(H,22,26).
What are the key properties of N-[2-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide?
N-[2-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 177333284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).