4-[[2-[(2-formamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide

C21H23N5O3S — CID 143564472

IUPAC4-[[2-[(2-formamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(NC4CCCCC4NC=O)sc3c2)ccn1
InChIInChI=1S/C21H23N5O3S/c1-22-20(28)18-10-14(8-9-23-18)29-13-6-7-17-19(11-13)30-21(26-17)25-16-5-3-2-4-15(16)24-12-27/h6-12,15-16H,2-5H2,1H3,(H,22,28)(H,24,27)(H,25,26)
InChIKeyMJDOAIHNAOSGSZ-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.31
Rot. Bonds7

About 4-[[2-[(2-formamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide

4-[[2-[(2-formamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 143564472) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-[[2-[(2-formamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[(2-formamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID143564472
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name4-[[2-[(2-formamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(NC4CCCCC4NC=O)sc3c2)ccn1
InChIInChI=1S/C21H23N5O3S/c1-22-20(28)18-10-14(8-9-23-18)29-13-6-7-17-19(11-13)30-21(26-17)25-16-5-3-2-4-15(16)24-12-27/h6-12,15-16H,2-5H2,1H3,(H,22,28)(H,24,27)(H,25,26)
InChIKeyMJDOAIHNAOSGSZ-UHFFFAOYSA-N
XLogP3.31
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(2-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 87421368
4-[[2-(cyclohexylamino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 89193535
(3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylic acid
CID 88879010
4-[[2-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 87421242
4-[[2-[(1-benzoylpiperidin-3-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 87421251
4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 10433842
N-methyl-4-[[2-(2-piperidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 142736780
4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1,3-benzoxazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 24821933
4-[[2-[[(1R)-2-hydroxycyclohexyl]amino]-4,5-dihydro-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 145047720
4-[2-(cyclopentylamino)quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide
CID 42642424
trans-(1R,2R)-2-[[6-[[2-(iodomethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89325717
4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-3-methylpyridine-2-carboxylic acid
CID 172855612

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-formamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[2-[(2-formamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide (CID 143564472) is 4-[[2-[(2-formamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[(2-formamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[(2-formamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3nc(NC4CCCCC4NC=O)sc3c2)ccn1.
What is the InChIKey of 4-[[2-[(2-formamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is MJDOAIHNAOSGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-22-20(28)18-10-14(8-9-23-18)29-13-6-7-17-19(11-13)30-21(26-17)25-16-5-3-2-4-15(16)24-12-27/h6-12,15-16H,2-5H2,1H3,(H,22,28)(H,24,27)(H,25,26).
What are the key properties of 4-[[2-[(2-formamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
4-[[2-[(2-formamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-formamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 143564472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).