3-acetamido-3-(4-chlorophenyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide

C22H23ClN4O3S — CID 55381431

IUPAC3-acetamido-3-(4-chlorophenyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
SMILESCC(=O)NC(CC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O3S/c1-14(28)24-19(15-2-4-16(23)5-3-15)13-21(29)25-17-6-7-18-20(12-17)31-22(26-18)27-8-10-30-11-9-27/h2-7,12,19H,8-11,13H2,1H3,(H,24,28)(H,25,29)
InChIKeyMCIOSWGFEIKJHS-UHFFFAOYSA-N
MW458.97 g/mol
LogP3.99
Rot. Bonds6

About 3-acetamido-3-(4-chlorophenyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide

3-acetamido-3-(4-chlorophenyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide (PubChem CID 55381431) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 3-acetamido-3-(4-chlorophenyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

Compound Name3-acetamido-3-(4-chlorophenyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
PubChem CID55381431
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name3-acetamido-3-(4-chlorophenyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
SMILESCC(=O)NC(CC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O3S/c1-14(28)24-19(15-2-4-16(23)5-3-15)13-21(29)25-17-6-7-18-20(12-17)31-22(26-18)27-8-10-30-11-9-27/h2-7,12,19H,8-11,13H2,1H3,(H,24,28)(H,25,29)
InChIKeyMCIOSWGFEIKJHS-UHFFFAOYSA-N
XLogP3.99
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-3-methoxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)butanamide
CID 120594765
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexanamide
CID 43027638
4-chloro-2-fluoro-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)benzamide
CID 25499411
2,2-dimethyl-N-[2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]propanamide
CID 36803011
3-acetamido-3-(4-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 55485822
2-(3-chlorophenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
CID 42917725
2,5-dichloro-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide
CID 37040838
2-(3-fluoro-4-methoxyphenyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)acetamide
CID 17470104
(2R)-2-(carbamoylamino)-3-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)butanamide
CID 34186868
4-(6-chloro-1,3-benzothiazol-2-yl)morpholine
CID 2741382
trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 37040801
1-amino-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 119833426

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(4-chlorophenyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide?
The IUPAC name of 3-acetamido-3-(4-chlorophenyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide (CID 55381431) is 3-acetamido-3-(4-chlorophenyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide.
What is the SMILES notation for 3-acetamido-3-(4-chlorophenyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide?
The canonical SMILES for 3-acetamido-3-(4-chlorophenyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide is CC(=O)NC(CC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(Cl)cc1.
What is the InChIKey of 3-acetamido-3-(4-chlorophenyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide?
The InChIKey is MCIOSWGFEIKJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-14(28)24-19(15-2-4-16(23)5-3-15)13-21(29)25-17-6-7-18-20(12-17)31-22(26-18)27-8-10-30-11-9-27/h2-7,12,19H,8-11,13H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 3-acetamido-3-(4-chlorophenyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide?
3-acetamido-3-(4-chlorophenyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 458.97 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(4-chlorophenyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 55381431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).