N-[1-(1,3-benzothiazol-7-ylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexa-1,3-diene-1-carboxamide

C23H21N3O2S — CID 167298193

IUPACN-[1-(1,3-benzothiazol-7-ylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexa-1,3-diene-1-carboxamide
SMILESO=C(NC(Cc1ccccc1)C(=O)Nc1cccc2ncsc12)C1=CC=CCC1
InChIInChI=1S/C23H21N3O2S/c27-22(17-10-5-2-6-11-17)26-20(14-16-8-3-1-4-9-16)23(28)25-19-13-7-12-18-21(19)29-15-24-18/h1-5,7-10,12-13,15,20H,6,11,14H2,(H,25,28)(H,26,27)
InChIKeyUDGVBUFKGZSSNS-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.24
Rot. Bonds6

About N-[1-(1,3-benzothiazol-7-ylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexa-1,3-diene-1-carboxamide

N-[1-(1,3-benzothiazol-7-ylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 167298193) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-7-ylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-7-ylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexa-1,3-diene-1-carboxamide
PubChem CID167298193
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC NameN-[1-(1,3-benzothiazol-7-ylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexa-1,3-diene-1-carboxamide
SMILESO=C(NC(Cc1ccccc1)C(=O)Nc1cccc2ncsc12)C1=CC=CCC1
InChIInChI=1S/C23H21N3O2S/c27-22(17-10-5-2-6-11-17)26-20(14-16-8-3-1-4-9-16)23(28)25-19-13-7-12-18-21(19)29-15-24-18/h1-5,7-10,12-13,15,20H,6,11,14H2,(H,25,28)(H,26,27)
InChIKeyUDGVBUFKGZSSNS-UHFFFAOYSA-N
XLogP4.24
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-7-ylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of N-[1-(1,3-benzothiazol-7-ylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexa-1,3-diene-1-carboxamide (CID 167298193) is N-[1-(1,3-benzothiazol-7-ylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-7-ylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-7-ylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexa-1,3-diene-1-carboxamide is O=C(NC(Cc1ccccc1)C(=O)Nc1cccc2ncsc12)C1=CC=CCC1.
What is the InChIKey of N-[1-(1,3-benzothiazol-7-ylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is UDGVBUFKGZSSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c27-22(17-10-5-2-6-11-17)26-20(14-16-8-3-1-4-9-16)23(28)25-19-13-7-12-18-21(19)29-15-24-18/h1-5,7-10,12-13,15,20H,6,11,14H2,(H,25,28)(H,26,27).
What are the key properties of N-[1-(1,3-benzothiazol-7-ylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexa-1,3-diene-1-carboxamide?
N-[1-(1,3-benzothiazol-7-ylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-7-ylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 167298193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).