N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-3H-1,3-benzothiazole-6-carboxamide

C23H27N3O5S — CID 44538311

IUPACN-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-3H-1,3-benzothiazole-6-carboxamide
SMILESC[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc3[nH]c(=O)sc3c2)C2(C)CCCC2)[C@@H]2C(=O)CO[C@@H]21
InChIInChI=1S/C23H27N3O5S/c1-12-10-26(17-15(27)11-31-18(12)17)21(29)19(23(2)7-3-4-8-23)25-20(28)13-5-6-14-16(9-13)32-22(30)24-14/h5-6,9,12,17-19H,3-4,7-8,10-11H2,1-2H3,(H,24,30)(H,25,28)/t12-,17+,18+,19+/m0/s1
InChIKeyOSBSOWXYVLVKSB-VEFTVXKRSA-N
MW457.55 g/mol
LogP2.08
Rot. Bonds4

About N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-3H-1,3-benzothiazole-6-carboxamide

N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-3H-1,3-benzothiazole-6-carboxamide (PubChem CID 44538311) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-3H-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-3H-1,3-benzothiazole-6-carboxamide
PubChem CID44538311
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC NameN-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-3H-1,3-benzothiazole-6-carboxamide
SMILESC[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc3[nH]c(=O)sc3c2)C2(C)CCCC2)[C@@H]2C(=O)CO[C@@H]21
InChIInChI=1S/C23H27N3O5S/c1-12-10-26(17-15(27)11-31-18(12)17)21(29)19(23(2)7-3-4-8-23)25-20(28)13-5-6-14-16(9-13)32-22(30)24-14/h5-6,9,12,17-19H,3-4,7-8,10-11H2,1-2H3,(H,24,30)(H,25,28)/t12-,17+,18+,19+/m0/s1
InChIKeyOSBSOWXYVLVKSB-VEFTVXKRSA-N
XLogP2.08
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-3H-1,3-benzothiazole-6-carboxamide with MolForge

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Related Compounds

N-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-2-amino-1,3-benzothiazole-6-carboxamide
CID 44539419
N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 44538205
N-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-acetamidobenzamide
CID 69007030
N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-sulfamoylbenzamide
CID 44538307
N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 44538613
N-[2-[(3aS,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-(2-methylpropanoylamino)benzamide
CID 69004872
N-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-3-imidazol-1-ylbenzamide
CID 69095081
N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-[1-(iodomethyl)cyclopentyl]-2-oxoethyl]-4-(2-methylpropanoylamino)benzamide
CID 69003673
N-[(1S)-2-[(3aS,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-1H-indole-6-carboxamide
CID 143900816
N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-2-oxo-1,3-dihydroindole-6-carboxamide
CID 44539600
N-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-2-oxo-1,3-dihydroindole-6-carboxamide
CID 44539316
N-[(2S)-1-[(3aS)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide;ethene
CID 143391145

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-3H-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-3H-1,3-benzothiazole-6-carboxamide (CID 44538311) is N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-3H-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-3H-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-3H-1,3-benzothiazole-6-carboxamide is C[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc3[nH]c(=O)sc3c2)C2(C)CCCC2)[C@@H]2C(=O)CO[C@@H]21.
What is the InChIKey of N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-3H-1,3-benzothiazole-6-carboxamide?
The InChIKey is OSBSOWXYVLVKSB-VEFTVXKRSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-12-10-26(17-15(27)11-31-18(12)17)21(29)19(23(2)7-3-4-8-23)25-20(28)13-5-6-14-16(9-13)32-22(30)24-14/h5-6,9,12,17-19H,3-4,7-8,10-11H2,1-2H3,(H,24,30)(H,25,28)/t12-,17+,18+,19+/m0/s1.
What are the key properties of N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-3H-1,3-benzothiazole-6-carboxamide?
N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-3H-1,3-benzothiazole-6-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-3H-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 44538311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).