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

C23H28N4O4S — CID 44539419

IUPACN-[(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
SMILESC[C@@H]1CN(C(=O)[C@@H](NC(=O)c2ccc3nc(N)sc3c2)C2(C)CCCC2)[C@@H]2C(=O)CO[C@H]12
InChIInChI=1S/C23H28N4O4S/c1-12-10-27(17-15(28)11-31-18(12)17)21(30)19(23(2)7-3-4-8-23)26-20(29)13-5-6-14-16(9-13)32-22(24)25-14/h5-6,9,12,17-19H,3-4,7-8,10-11H2,1-2H3,(H2,24,25)(H,26,29)/t12-,17-,18-,19-/m1/s1
InChIKeyRLTOCKCLMMORFT-HAFFEQERSA-N
MW456.57 g/mol
LogP2.37
Rot. Bonds4

About 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

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 (PubChem CID 44539419) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID44539419
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC NameN-[(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
SMILESC[C@@H]1CN(C(=O)[C@@H](NC(=O)c2ccc3nc(N)sc3c2)C2(C)CCCC2)[C@@H]2C(=O)CO[C@H]12
InChIInChI=1S/C23H28N4O4S/c1-12-10-27(17-15(28)11-31-18(12)17)21(30)19(23(2)7-3-4-8-23)26-20(29)13-5-6-14-16(9-13)32-22(24)25-14/h5-6,9,12,17-19H,3-4,7-8,10-11H2,1-2H3,(H2,24,25)(H,26,29)/t12-,17-,18-,19-/m1/s1
InChIKeyRLTOCKCLMMORFT-HAFFEQERSA-N
XLogP2.37
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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,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-[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,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-[(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
2-amino-N-[(1-methylcyclopentyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 65349363
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
(2-amino-1,3-benzothiazol-6-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79180940
2-amino-N-[(1R)-1-(furan-2-yl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 81399692

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(C(=O)[C@@H](NC(=O)c2ccc3nc(N)sc3c2)C2(C)CCCC2)[C@@H]2C(=O)CO[C@H]12.
What is the InChIKey of 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?
The InChIKey is RLTOCKCLMMORFT-HAFFEQERSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-12-10-27(17-15(28)11-31-18(12)17)21(30)19(23(2)7-3-4-8-23)26-20(29)13-5-6-14-16(9-13)32-22(24)25-14/h5-6,9,12,17-19H,3-4,7-8,10-11H2,1-2H3,(H2,24,25)(H,26,29)/t12-,17-,18-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 456.57 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44539419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).