N-[5-(oxolan-2-ylmethylcarbamoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

C20H26N4O3S — CID 20973278

IUPACN-[5-(oxolan-2-ylmethylcarbamoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
SMILESO=C(NCC1CCCO1)Nc1ccc2sc(NC(=O)C3CCCCC3)nc2c1
InChIInChI=1S/C20H26N4O3S/c25-18(13-5-2-1-3-6-13)24-20-23-16-11-14(8-9-17(16)28-20)22-19(26)21-12-15-7-4-10-27-15/h8-9,11,13,15H,1-7,10,12H2,(H2,21,22,26)(H,23,24,25)
InChIKeyIHWAHFIRYLLQJN-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.12
Rot. Bonds5

About N-[5-(oxolan-2-ylmethylcarbamoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

N-[5-(oxolan-2-ylmethylcarbamoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (PubChem CID 20973278) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[5-(oxolan-2-ylmethylcarbamoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-(oxolan-2-ylmethylcarbamoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
PubChem CID20973278
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC NameN-[5-(oxolan-2-ylmethylcarbamoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
SMILESO=C(NCC1CCCO1)Nc1ccc2sc(NC(=O)C3CCCCC3)nc2c1
InChIInChI=1S/C20H26N4O3S/c25-18(13-5-2-1-3-6-13)24-20-23-16-11-14(8-9-17(16)28-20)22-19(26)21-12-15-7-4-10-27-15/h8-9,11,13,15H,1-7,10,12H2,(H2,21,22,26)(H,23,24,25)
InChIKeyIHWAHFIRYLLQJN-UHFFFAOYSA-N
XLogP4.12
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(3,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46385413
N-[5-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46385418
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(oxolan-2-ylmethyl)urea
CID 17435912
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 40789452
N-[5-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46385432
N-[5-(pentanoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide;hydrochloride
CID 146057643
N-[5-[(2-phenoxyacetyl)amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46328736
3-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]benzamide
CID 46328690
N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxamide
CID 46328705
1-cyclohexyl-3-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]urea
CID 134039404
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 27474064
N-[5-(cyclohexylcarbamoylamino)-1,3-benzothiazol-2-yl]acetamide
CID 46385341

Frequently Asked Questions

What is the IUPAC name of N-[5-(oxolan-2-ylmethylcarbamoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[5-(oxolan-2-ylmethylcarbamoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (CID 20973278) is N-[5-(oxolan-2-ylmethylcarbamoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-(oxolan-2-ylmethylcarbamoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-(oxolan-2-ylmethylcarbamoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is O=C(NCC1CCCO1)Nc1ccc2sc(NC(=O)C3CCCCC3)nc2c1.
What is the InChIKey of N-[5-(oxolan-2-ylmethylcarbamoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The InChIKey is IHWAHFIRYLLQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c25-18(13-5-2-1-3-6-13)24-20-23-16-11-14(8-9-17(16)28-20)22-19(26)21-12-15-7-4-10-27-15/h8-9,11,13,15H,1-7,10,12H2,(H2,21,22,26)(H,23,24,25).
What are the key properties of N-[5-(oxolan-2-ylmethylcarbamoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
N-[5-(oxolan-2-ylmethylcarbamoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide has a molecular weight of 402.52 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(oxolan-2-ylmethylcarbamoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 20973278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).