(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-N,6-dimethyl-5-oxo-N-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide

C21H23N5O3S2 — CID 70309592

IUPAC(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-N,6-dimethyl-5-oxo-N-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide
SMILESC[C@@H]1C(=O)N(c2nc3ccccc3s2)[C@H]2CCN(S(=O)(=O)N(C)Cc3ccccn3)[C@H]12
InChIInChI=1S/C21H23N5O3S2/c1-14-19-17(26(20(14)27)21-23-16-8-3-4-9-18(16)30-21)10-12-25(19)31(28,29)24(2)13-15-7-5-6-11-22-15/h3-9,11,14,17,19H,10,12-13H2,1-2H3/t14-,17-,19+/m0/s1
InChIKeyXBBRSTVSTJRYEE-UCLAIMLFSA-N
MW457.58 g/mol
LogP2.49
Rot. Bonds5

About (3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-N,6-dimethyl-5-oxo-N-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide

(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-N,6-dimethyl-5-oxo-N-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide (PubChem CID 70309592) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-N,6-dimethyl-5-oxo-N-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide.

Molecular Properties

Compound Name(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-N,6-dimethyl-5-oxo-N-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide
PubChem CID70309592
Molecular FormulaC21H23N5O3S2
Molecular Weight457.58 g/mol
Exact Mass457.12
IUPAC Name(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-N,6-dimethyl-5-oxo-N-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide
SMILESC[C@@H]1C(=O)N(c2nc3ccccc3s2)[C@H]2CCN(S(=O)(=O)N(C)Cc3ccccn3)[C@H]12
InChIInChI=1S/C21H23N5O3S2/c1-14-19-17(26(20(14)27)21-23-16-8-3-4-9-18(16)30-21)10-12-25(19)31(28,29)24(2)13-15-7-5-6-11-22-15/h3-9,11,14,17,19H,10,12-13H2,1-2H3/t14-,17-,19+/m0/s1
InChIKeyXBBRSTVSTJRYEE-UCLAIMLFSA-N
XLogP2.49
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-N,6-dimethyl-5-oxo-N-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide with MolForge

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Related Compounds

(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-1-propan-2-ylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 154399429
(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-1-pent-4-enylsulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 154450617
(3aS,6S,6aR)-N,6-dimethyl-5-oxo-N-propyl-4-[6-[(2-trimethylsilylethylsulfonylamino)methyl]-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide
CID 70296185
1-[methyl(pyridin-2-ylmethyl)sulfamoyl]piperidine-4-carboxylic acid
CID 60858938
1-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 90609314
3-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 26401309
(3aS,6aR)-5-(1,3-benzothiazol-2-yl)-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 25276653
N-(1,3-benzothiazol-2-ylmethyl)-N,2,6-trimethylmorpholine-4-sulfonamide
CID 17493574
1-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 90609970
(2R)-4-(1,3-benzothiazol-2-yl)-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
CID 98771759
1-(1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 141142598
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CID 135096527

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-N,6-dimethyl-5-oxo-N-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide?
The IUPAC name of (3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-N,6-dimethyl-5-oxo-N-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide (CID 70309592) is (3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-N,6-dimethyl-5-oxo-N-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide.
What is the SMILES notation for (3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-N,6-dimethyl-5-oxo-N-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide?
The canonical SMILES for (3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-N,6-dimethyl-5-oxo-N-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide is C[C@@H]1C(=O)N(c2nc3ccccc3s2)[C@H]2CCN(S(=O)(=O)N(C)Cc3ccccn3)[C@H]12.
What is the InChIKey of (3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-N,6-dimethyl-5-oxo-N-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide?
The InChIKey is XBBRSTVSTJRYEE-UCLAIMLFSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-14-19-17(26(20(14)27)21-23-16-8-3-4-9-18(16)30-21)10-12-25(19)31(28,29)24(2)13-15-7-5-6-11-22-15/h3-9,11,14,17,19H,10,12-13H2,1-2H3/t14-,17-,19+/m0/s1.
What are the key properties of (3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-N,6-dimethyl-5-oxo-N-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide?
(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-N,6-dimethyl-5-oxo-N-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide has a molecular weight of 457.58 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-N,6-dimethyl-5-oxo-N-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide is sourced from PubChem (CID 70309592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).