N-[3-[3-[[(3S)-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-3-yl]methyl]phenyl]phenyl]acetamide

C28H31N3O3S — CID 11999510

IUPACN-[3-[3-[[(3S)-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-3-yl]methyl]phenyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cccc(C[C@H]3COCCN3c3nc4c(s3)C(=O)CC(C)(C)C4)c2)c1
InChIInChI=1S/C28H31N3O3S/c1-18(32)29-22-9-5-8-21(14-22)20-7-4-6-19(12-20)13-23-17-34-11-10-31(23)27-30-24-15-28(2,3)16-25(33)26(24)35-27/h4-9,12,14,23H,10-11,13,15-17H2,1-3H3,(H,29,32)/t23-/m0/s1
InChIKeyXZPBEKQJUSFRNF-QHCPKHFHSA-N
MW489.64 g/mol
LogP5.37
Rot. Bonds5

About N-[3-[3-[[(3S)-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-3-yl]methyl]phenyl]phenyl]acetamide

N-[3-[3-[[(3S)-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-3-yl]methyl]phenyl]phenyl]acetamide (PubChem CID 11999510) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is N-[3-[3-[[(3S)-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-3-yl]methyl]phenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[[(3S)-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-3-yl]methyl]phenyl]phenyl]acetamide
PubChem CID11999510
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC NameN-[3-[3-[[(3S)-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-3-yl]methyl]phenyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cccc(C[C@H]3COCCN3c3nc4c(s3)C(=O)CC(C)(C)C4)c2)c1
InChIInChI=1S/C28H31N3O3S/c1-18(32)29-22-9-5-8-21(14-22)20-7-4-6-19(12-20)13-23-17-34-11-10-31(23)27-30-24-15-28(2,3)16-25(33)26(24)35-27/h4-9,12,14,23H,10-11,13,15-17H2,1-3H3,(H,29,32)/t23-/m0/s1
InChIKeyXZPBEKQJUSFRNF-QHCPKHFHSA-N
XLogP5.37
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[(3S)-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-3-yl]methyl]phenyl]phenyl]acetamide?
The IUPAC name of N-[3-[3-[[(3S)-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-3-yl]methyl]phenyl]phenyl]acetamide (CID 11999510) is N-[3-[3-[[(3S)-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-3-yl]methyl]phenyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[[(3S)-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-3-yl]methyl]phenyl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[[(3S)-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-3-yl]methyl]phenyl]phenyl]acetamide is CC(=O)Nc1cccc(-c2cccc(C[C@H]3COCCN3c3nc4c(s3)C(=O)CC(C)(C)C4)c2)c1.
What is the InChIKey of N-[3-[3-[[(3S)-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-3-yl]methyl]phenyl]phenyl]acetamide?
The InChIKey is XZPBEKQJUSFRNF-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-18(32)29-22-9-5-8-21(14-22)20-7-4-6-19(12-20)13-23-17-34-11-10-31(23)27-30-24-15-28(2,3)16-25(33)26(24)35-27/h4-9,12,14,23H,10-11,13,15-17H2,1-3H3,(H,29,32)/t23-/m0/s1.
What are the key properties of N-[3-[3-[[(3S)-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-3-yl]methyl]phenyl]phenyl]acetamide?
N-[3-[3-[[(3S)-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-3-yl]methyl]phenyl]phenyl]acetamide has a molecular weight of 489.64 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[(3S)-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-3-yl]methyl]phenyl]phenyl]acetamide is sourced from PubChem (CID 11999510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).