(1R,5R)-N,N-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

C16H26N4O3S2 — CID 72898390

IUPAC(1R,5R)-N,N-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCc1ncsc1CCC(=O)N1C[C@H]2CC[C@@H]1CN(S(=O)(=O)N(C)C)C2
InChIInChI=1S/C16H26N4O3S2/c1-12-15(24-11-17-12)6-7-16(21)20-9-13-4-5-14(20)10-19(8-13)25(22,23)18(2)3/h11,13-14H,4-10H2,1-3H3/t13-,14+/m0/s1
InChIKeyLUAJIHSFBGASCJ-UONOGXRCSA-N
MW386.54 g/mol
LogP1.11
Rot. Bonds5

About (1R,5R)-N,N-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

(1R,5R)-N,N-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (PubChem CID 72898390) has the molecular formula C16H26N4O3S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is (1R,5R)-N,N-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.

Molecular Properties

Compound Name(1R,5R)-N,N-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
PubChem CID72898390
Molecular FormulaC16H26N4O3S2
Molecular Weight386.54 g/mol
Exact Mass386.14
IUPAC Name(1R,5R)-N,N-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCc1ncsc1CCC(=O)N1C[C@H]2CC[C@@H]1CN(S(=O)(=O)N(C)C)C2
InChIInChI=1S/C16H26N4O3S2/c1-12-15(24-11-17-12)6-7-16(21)20-9-13-4-5-14(20)10-19(8-13)25(22,23)18(2)3/h11,13-14H,4-10H2,1-3H3/t13-,14+/m0/s1
InChIKeyLUAJIHSFBGASCJ-UONOGXRCSA-N
XLogP1.11
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-N,N-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The IUPAC name of (1R,5R)-N,N-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (CID 72898390) is (1R,5R)-N,N-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.
What is the SMILES notation for (1R,5R)-N,N-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The canonical SMILES for (1R,5R)-N,N-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is Cc1ncsc1CCC(=O)N1C[C@H]2CC[C@@H]1CN(S(=O)(=O)N(C)C)C2.
What is the InChIKey of (1R,5R)-N,N-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The InChIKey is LUAJIHSFBGASCJ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H26N4O3S2/c1-12-15(24-11-17-12)6-7-16(21)20-9-13-4-5-14(20)10-19(8-13)25(22,23)18(2)3/h11,13-14H,4-10H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of (1R,5R)-N,N-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
(1R,5R)-N,N-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide has a molecular weight of 386.54 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-N,N-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is sourced from PubChem (CID 72898390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).