N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide

C23H26N4O5S2 — CID 2093501

IUPACN-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C23H26N4O5S2/c1-15(2)20(22(29)26-23-24-18-8-3-4-9-19(18)33-23)25-21(28)16-6-5-7-17(14-16)34(30,31)27-10-12-32-13-11-27/h3-9,14-15,20H,10-13H2,1-2H3,(H,25,28)(H,24,26,29)/t20-/m0/s1
InChIKeyKTMJRGNMDUNAFJ-FQEVSTJZSA-N
MW502.62 g/mol
LogP2.71
Rot. Bonds7

About N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide

N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 2093501) has the molecular formula C23H26N4O5S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID2093501
Molecular FormulaC23H26N4O5S2
Molecular Weight502.62 g/mol
Exact Mass502.13
IUPAC NameN-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C23H26N4O5S2/c1-15(2)20(22(29)26-23-24-18-8-3-4-9-19(18)33-23)25-21(28)16-6-5-7-17(14-16)34(30,31)27-10-12-32-13-11-27/h3-9,14-15,20H,10-13H2,1-2H3,(H,25,28)(H,24,26,29)/t20-/m0/s1
InChIKeyKTMJRGNMDUNAFJ-FQEVSTJZSA-N
XLogP2.71
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide (CID 2093501) is N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide is CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is KTMJRGNMDUNAFJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N4O5S2/c1-15(2)20(22(29)26-23-24-18-8-3-4-9-19(18)33-23)25-21(28)16-6-5-7-17(14-16)34(30,31)27-10-12-32-13-11-27/h3-9,14-15,20H,10-13H2,1-2H3,(H,25,28)(H,24,26,29)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 502.62 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 2093501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).