4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C23H29N3O4S2 — CID 26883698

IUPAC4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESC=CCN(C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C23H29N3O4S2/c1-4-13-26(23-24-20-7-5-6-8-21(20)31-23)22(27)18-9-11-19(12-10-18)32(28,29)25-14-16(2)30-17(3)15-25/h4,9-12,16-17H,1,5-8,13-15H2,2-3H3/t16-,17+
InChIKeyLZCHNRIEVYCQHT-CALCHBBNSA-N
MW475.64 g/mol
LogP3.65
Rot. Bonds6

About 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 26883698) has the molecular formula C23H29N3O4S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
PubChem CID26883698
Molecular FormulaC23H29N3O4S2
Molecular Weight475.64 g/mol
Exact Mass475.16
IUPAC Name4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESC=CCN(C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C23H29N3O4S2/c1-4-13-26(23-24-20-7-5-6-8-21(20)31-23)22(27)18-9-11-19(12-10-18)32(28,29)25-14-16(2)30-17(3)15-25/h4,9-12,16-17H,1,5-8,13-15H2,2-3H3/t16-,17+
InChIKeyLZCHNRIEVYCQHT-CALCHBBNSA-N
XLogP3.65
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 26883698) is 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is C=CCN(C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1)c1nc2c(s1)CCCC2.
What is the InChIKey of 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is LZCHNRIEVYCQHT-CALCHBBNSA-N. The full InChI is InChI=1S/C23H29N3O4S2/c1-4-13-26(23-24-20-7-5-6-8-21(20)31-23)22(27)18-9-11-19(12-10-18)32(28,29)25-14-16(2)30-17(3)15-25/h4,9-12,16-17H,1,5-8,13-15H2,2-3H3/t16-,17+.
What are the key properties of 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 475.64 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 26883698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).