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

C18H20N4O3S2 — CID 177333281

IUPACN-[2-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1CC(C(=O)Nc2ccc3nc(SCC(=O)NC4CCC4)sc3c2)CN1
InChIInChI=1S/C18H20N4O3S2/c23-15-6-10(8-19-15)17(25)21-12-4-5-13-14(7-12)27-18(22-13)26-9-16(24)20-11-2-1-3-11/h4-5,7,10-11H,1-3,6,8-9H2,(H,19,23)(H,20,24)(H,21,25)
InChIKeyZGMYLUGNNWORRW-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.13
Rot. Bonds6

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

N-[2-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 177333281) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is N-[2-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID177333281
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC NameN-[2-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1CC(C(=O)Nc2ccc3nc(SCC(=O)NC4CCC4)sc3c2)CN1
InChIInChI=1S/C18H20N4O3S2/c23-15-6-10(8-19-15)17(25)21-12-4-5-13-14(7-12)27-18(22-13)26-9-16(24)20-11-2-1-3-11/h4-5,7,10-11H,1-3,6,8-9H2,(H,19,23)(H,20,24)(H,21,25)
InChIKeyZGMYLUGNNWORRW-UHFFFAOYSA-N
XLogP2.13
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide with MolForge

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Related Compounds

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
N-[2-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide
CID 177333284
5-oxo-N-[2-(oxolan-3-ylsulfamoylmethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide
CID 177333419
2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 23822602
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylacetamide
CID 883492
N-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 23737495
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-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 1251731
N-(oxolan-3-yl)-2-[[6-[(5-oxopyrrolidin-3-yl)oxymethyl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 177333179
methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 5004223
N-cyclohexyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 5035815
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide
CID 55150236

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide (CID 177333281) is N-[2-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide is O=C1CC(C(=O)Nc2ccc3nc(SCC(=O)NC4CCC4)sc3c2)CN1.
What is the InChIKey of N-[2-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ZGMYLUGNNWORRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c23-15-6-10(8-19-15)17(25)21-12-4-5-13-14(7-12)27-18(22-13)26-9-16(24)20-11-2-1-3-11/h4-5,7,10-11H,1-3,6,8-9H2,(H,19,23)(H,20,24)(H,21,25).
What are the key properties of N-[2-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide?
N-[2-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 404.52 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 177333281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).