(3aR,6S,6aS)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride

C19H29ClN4O4S2 — CID 70104152

IUPAC(3aR,6S,6aS)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
SMILESCC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3csc(CN4CCCC4)n3)[C@H]21.Cl
InChIInChI=1S/C19H28N4O4S2.ClH/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21;/h11-12,14,16-17H,4-10H2,1-3H3;1H/t14-,16+,17-;/m1./s1
InChIKeyXDUMYCAWJUZULJ-UANXYBPYSA-N
MW477.05 g/mol
LogP1.82
Rot. Bonds5

About (3aR,6S,6aS)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride

(3aR,6S,6aS)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride (PubChem CID 70104152) has the molecular formula C19H29ClN4O4S2 and a molecular weight of 477.05 g/mol. Its IUPAC name is (3aR,6S,6aS)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride.

Molecular Properties

Compound Name(3aR,6S,6aS)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
PubChem CID70104152
Molecular FormulaC19H29ClN4O4S2
Molecular Weight477.05 g/mol
Exact Mass476.13
IUPAC Name(3aR,6S,6aS)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
SMILESCC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3csc(CN4CCCC4)n3)[C@H]21.Cl
InChIInChI=1S/C19H28N4O4S2.ClH/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21;/h11-12,14,16-17H,4-10H2,1-3H3;1H/t14-,16+,17-;/m1./s1
InChIKeyXDUMYCAWJUZULJ-UANXYBPYSA-N
XLogP1.82
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.05
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aR,6S,6aS)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The IUPAC name of (3aR,6S,6aS)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride (CID 70104152) is (3aR,6S,6aS)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride.
What is the SMILES notation for (3aR,6S,6aS)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The canonical SMILES for (3aR,6S,6aS)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride is CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3csc(CN4CCCC4)n3)[C@H]21.Cl.
What is the InChIKey of (3aR,6S,6aS)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The InChIKey is XDUMYCAWJUZULJ-UANXYBPYSA-N. The full InChI is InChI=1S/C19H28N4O4S2.ClH/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21;/h11-12,14,16-17H,4-10H2,1-3H3;1H/t14-,16+,17-;/m1./s1.
What are the key properties of (3aR,6S,6aS)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
(3aR,6S,6aS)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride has a molecular weight of 477.05 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride is sourced from PubChem (CID 70104152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).