(3R,7aR)-N-[3-(methanesulfonamido)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C12H21N3O4S2 — CID 94797370

IUPAC(3R,7aR)-N-[3-(methanesulfonamido)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@@]12CCC(=O)N1[C@H](C(=O)NCCCNS(C)(=O)=O)CS2
InChIInChI=1S/C12H21N3O4S2/c1-12-5-4-10(16)15(12)9(8-20-12)11(17)13-6-3-7-14-21(2,18)19/h9,14H,3-8H2,1-2H3,(H,13,17)/t9-,12+/m0/s1
InChIKeyHMAIVFZFQPCGBY-JOYOIKCWSA-N
MW335.45 g/mol
LogP-0.50
Rot. Bonds6

About (3R,7aR)-N-[3-(methanesulfonamido)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3R,7aR)-N-[3-(methanesulfonamido)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 94797370) has the molecular formula C12H21N3O4S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (3R,7aR)-N-[3-(methanesulfonamido)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3R,7aR)-N-[3-(methanesulfonamido)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID94797370
Molecular FormulaC12H21N3O4S2
Molecular Weight335.45 g/mol
Exact Mass335.10
IUPAC Name(3R,7aR)-N-[3-(methanesulfonamido)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@@]12CCC(=O)N1[C@H](C(=O)NCCCNS(C)(=O)=O)CS2
InChIInChI=1S/C12H21N3O4S2/c1-12-5-4-10(16)15(12)9(8-20-12)11(17)13-6-3-7-14-21(2,18)19/h9,14H,3-8H2,1-2H3,(H,13,17)/t9-,12+/m0/s1
InChIKeyHMAIVFZFQPCGBY-JOYOIKCWSA-N
XLogP-0.50
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-N-[3-(methanesulfonamido)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3R,7aR)-N-[3-(methanesulfonamido)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 94797370) is (3R,7aR)-N-[3-(methanesulfonamido)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3R,7aR)-N-[3-(methanesulfonamido)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3R,7aR)-N-[3-(methanesulfonamido)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is C[C@@]12CCC(=O)N1[C@H](C(=O)NCCCNS(C)(=O)=O)CS2.
What is the InChIKey of (3R,7aR)-N-[3-(methanesulfonamido)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is HMAIVFZFQPCGBY-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H21N3O4S2/c1-12-5-4-10(16)15(12)9(8-20-12)11(17)13-6-3-7-14-21(2,18)19/h9,14H,3-8H2,1-2H3,(H,13,17)/t9-,12+/m0/s1.
What are the key properties of (3R,7aR)-N-[3-(methanesulfonamido)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3R,7aR)-N-[3-(methanesulfonamido)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 335.45 g/mol, XLogP of -0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-N-[3-(methanesulfonamido)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 94797370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).