4-[[2-[[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide

C22H22N4O3S — CID 147729581

IUPAC4-[[2-[[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(C[C@@H]4CC=CC[C@H]4C(N)=O)sc3c2)ccn1
InChIInChI=1S/C22H22N4O3S/c1-24-22(28)18-11-15(8-9-25-18)29-14-6-7-17-19(12-14)30-20(26-17)10-13-4-2-3-5-16(13)21(23)27/h2-3,6-9,11-13,16H,4-5,10H2,1H3,(H2,23,27)(H,24,28)/t13-,16+/m0/s1
InChIKeyGYDRAZHNOZCIBE-XJKSGUPXSA-N
MW422.51 g/mol
LogP3.45
Rot. Bonds6

About 4-[[2-[[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide

4-[[2-[[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 147729581) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-[[2-[[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID147729581
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name4-[[2-[[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(C[C@@H]4CC=CC[C@H]4C(N)=O)sc3c2)ccn1
InChIInChI=1S/C22H22N4O3S/c1-24-22(28)18-11-15(8-9-25-18)29-14-6-7-17-19(12-14)30-20(26-17)10-13-4-2-3-5-16(13)21(23)27/h2-3,6-9,11-13,16H,4-5,10H2,1H3,(H2,23,27)(H,24,28)/t13-,16+/m0/s1
InChIKeyGYDRAZHNOZCIBE-XJKSGUPXSA-N
XLogP3.45
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 158271800
N-(cyclopropylmethyl)-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 159864524
4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N,N-dimethylpyridine-2-carboxamide
CID 152984627
4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-(1-methylpiperidin-3-yl)pyridine-2-carboxamide
CID 158040315
N-methyl-4-[[2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 159896599
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 159606022
4-[[2-[(2-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 87421368
4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 10433842
4-[[2-[(2-formamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 143564472
(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
N-methyl-4-[[2-(2-piperidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 142736780

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[2-[[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide (CID 147729581) is 4-[[2-[[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3nc(C[C@@H]4CC=CC[C@H]4C(N)=O)sc3c2)ccn1.
What is the InChIKey of 4-[[2-[[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is GYDRAZHNOZCIBE-XJKSGUPXSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-24-22(28)18-11-15(8-9-25-18)29-14-6-7-17-19(12-14)30-20(26-17)10-13-4-2-3-5-16(13)21(23)27/h2-3,6-9,11-13,16H,4-5,10H2,1H3,(H2,23,27)(H,24,28)/t13-,16+/m0/s1.
What are the key properties of 4-[[2-[[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
4-[[2-[[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 147729581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).