(3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylic acid

C20H21N5O4S — CID 88879010

IUPAC(3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylic acid
SMILESCNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCN(C(=O)O)C4)sc3c2)ccn1
InChIInChI=1S/C20H21N5O4S/c1-21-18(26)16-9-14(6-7-22-16)29-13-4-5-15-17(10-13)30-19(24-15)23-12-3-2-8-25(11-12)20(27)28/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,21,26)(H,23,24)(H,27,28)/t12-/m0/s1
InChIKeyGFABYSFHKBTAJZ-LBPRGKRZSA-N
MW427.49 g/mol
LogP3.40
Rot. Bonds5

About (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylic acid

(3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 88879010) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID88879010
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name(3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylic acid
SMILESCNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCN(C(=O)O)C4)sc3c2)ccn1
InChIInChI=1S/C20H21N5O4S/c1-21-18(26)16-9-14(6-7-22-16)29-13-4-5-15-17(10-13)30-19(24-15)23-12-3-2-8-25(11-12)20(27)28/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,21,26)(H,23,24)(H,27,28)/t12-/m0/s1
InChIKeyGFABYSFHKBTAJZ-LBPRGKRZSA-N
XLogP3.40
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-[(1-benzoylpiperidin-3-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 87421251
4-[[2-(cyclohexylamino)-1,3-benzothiazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 89193535
4-[[2-[(2-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 87421368
4-[[2-[(2-formamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 143564472
N-methyl-4-[[2-(2-piperidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 142736780
4-[[2-[(1-cyclohexyl-3-hydroxypropan-2-yl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 87421242
4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 10433842
4-[2-(cyclopentylamino)quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide
CID 42642424
N-cyclohexyl-6-[(2-pyridin-2-yl-4-pyridinyl)oxy]-1,3-benzothiazol-2-amine
CID 89325661
4-[[2-[[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 147729581
N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 87421252
4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-(1-methylpiperidin-3-yl)pyridine-2-carboxamide
CID 158040315

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylic acid (CID 88879010) is (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylic acid is CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCN(C(=O)O)C4)sc3c2)ccn1.
What is the InChIKey of (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is GFABYSFHKBTAJZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-21-18(26)16-9-14(6-7-22-16)29-13-4-5-15-17(10-13)30-19(24-15)23-12-3-2-8-25(11-12)20(27)28/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,21,26)(H,23,24)(H,27,28)/t12-/m0/s1.
What are the key properties of (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylic acid?
(3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 427.49 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 88879010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).