(3S,7aR)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C20H26N2O4S — CID 124840822

IUPAC(3S,7aR)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H26N2O4S/c1-12(2)18(13-4-5-15-16(10-13)26-9-8-25-15)21-19(24)14-11-27-20(3)7-6-17(23)22(14)20/h4-5,10,12,14,18H,6-9,11H2,1-3H3,(H,21,24)/t14-,18+,20-/m1/s1
InChIKeyNOPWPXWAUHQABO-HEFCMCLBSA-N
MW390.51 g/mol
LogP2.73
Rot. Bonds4

About (3S,7aR)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3S,7aR)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 124840822) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is (3S,7aR)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3S,7aR)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID124840822
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name(3S,7aR)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H26N2O4S/c1-12(2)18(13-4-5-15-16(10-13)26-9-8-25-15)21-19(24)14-11-27-20(3)7-6-17(23)22(14)20/h4-5,10,12,14,18H,6-9,11H2,1-3H3,(H,21,24)/t14-,18+,20-/m1/s1
InChIKeyNOPWPXWAUHQABO-HEFCMCLBSA-N
XLogP2.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,7aR)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide with MolForge

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43010061
N-(1-cyclopropylethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 47113824
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822386
N-(1,2-diphenylethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43022082
7a-methyl-5-oxo-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55453746
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 42908179
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]bicyclo[1.1.0]butane-1-carboxamide
CID 166427422
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-5-methylpyrazine-2-carboxamide
CID 27676248
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119691916
(3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,1-dioxothiolane-3-carboxamide
CID 39996519
7a-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 47110684
(3R,7aR)-N-(3-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 40986865

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3S,7aR)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 124840822) is (3S,7aR)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3S,7aR)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3S,7aR)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CC(C)[C@H](NC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12)c1ccc2c(c1)OCCO2.
What is the InChIKey of (3S,7aR)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is NOPWPXWAUHQABO-HEFCMCLBSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-12(2)18(13-4-5-15-16(10-13)26-9-8-25-15)21-19(24)14-11-27-20(3)7-6-17(23)22(14)20/h4-5,10,12,14,18H,6-9,11H2,1-3H3,(H,21,24)/t14-,18+,20-/m1/s1.
What are the key properties of (3S,7aR)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3S,7aR)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 124840822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).