N-[5-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

C23H26N4O4S — CID 46385432

IUPACN-[5-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
SMILESCOc1cc(NC(=O)Nc2ccc3sc(NC(=O)C4CCCCC4)nc3c2)cc(OC)c1
InChIInChI=1S/C23H26N4O4S/c1-30-17-10-16(11-18(13-17)31-2)25-22(29)24-15-8-9-20-19(12-15)26-23(32-20)27-21(28)14-6-4-3-5-7-14/h8-14H,3-7H2,1-2H3,(H2,24,25,29)(H,26,27,28)
InChIKeyKAIYFPXPSZIWFX-UHFFFAOYSA-N
MW454.55 g/mol
LogP5.48
Rot. Bonds6

About N-[5-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

N-[5-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (PubChem CID 46385432) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[5-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
PubChem CID46385432
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC NameN-[5-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
SMILESCOc1cc(NC(=O)Nc2ccc3sc(NC(=O)C4CCCCC4)nc3c2)cc(OC)c1
InChIInChI=1S/C23H26N4O4S/c1-30-17-10-16(11-18(13-17)31-2)25-22(29)24-15-8-9-20-19(12-15)26-23(32-20)27-21(28)14-6-4-3-5-7-14/h8-14H,3-7H2,1-2H3,(H2,24,25,29)(H,26,27,28)
InChIKeyKAIYFPXPSZIWFX-UHFFFAOYSA-N
XLogP5.48
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (CID 46385432) is N-[5-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is COc1cc(NC(=O)Nc2ccc3sc(NC(=O)C4CCCCC4)nc3c2)cc(OC)c1.
What is the InChIKey of N-[5-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The InChIKey is KAIYFPXPSZIWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-30-17-10-16(11-18(13-17)31-2)25-22(29)24-15-8-9-20-19(12-15)26-23(32-20)27-21(28)14-6-4-3-5-7-14/h8-14H,3-7H2,1-2H3,(H2,24,25,29)(H,26,27,28).
What are the key properties of N-[5-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
N-[5-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide has a molecular weight of 454.55 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 46385432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).