4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]morpholine-2-carboxylic acid

C21H28N6O4S — CID 134611987

IUPAC4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C2NC(=O)C(c3nc4ccccc4s3)C(N[C@@H]3CCCNC3)N2)CCO1
InChIInChI=1S/C21H28N6O4S/c28-18-16(19-24-13-5-1-2-6-15(13)32-19)17(23-12-4-3-7-22-10-12)25-21(26-18)27-8-9-31-14(11-27)20(29)30/h1-2,5-6,12,14,16-17,21-23,25H,3-4,7-11H2,(H,26,28)(H,29,30)/t12-,14?,16?,17?,21?/m1/s1
InChIKeyXSKDBARJCRPDMM-YPHIXLHASA-N
MW460.56 g/mol
LogP-0.16
Rot. Bonds5

About 4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]morpholine-2-carboxylic acid

4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]morpholine-2-carboxylic acid (PubChem CID 134611987) has the molecular formula C21H28N6O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]morpholine-2-carboxylic acid
PubChem CID134611987
Molecular FormulaC21H28N6O4S
Molecular Weight460.56 g/mol
Exact Mass460.19
IUPAC Name4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C2NC(=O)C(c3nc4ccccc4s3)C(N[C@@H]3CCCNC3)N2)CCO1
InChIInChI=1S/C21H28N6O4S/c28-18-16(19-24-13-5-1-2-6-15(13)32-19)17(23-12-4-3-7-22-10-12)25-21(26-18)27-8-9-31-14(11-27)20(29)30/h1-2,5-6,12,14,16-17,21-23,25H,3-4,7-11H2,(H,26,28)(H,29,30)/t12-,14?,16?,17?,21?/m1/s1
InChIKeyXSKDBARJCRPDMM-YPHIXLHASA-N
XLogP-0.16
TPSA127.85 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[2-(trifluoromethyl)morpholin-4-yl]-1,3-diazinan-4-one
CID 134612233
N-[1-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]piperidin-4-yl]acetamide
CID 134612000
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-diazinan-4-one
CID 134612193
5-(1,3-benzothiazol-2-yl)-6-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one
CID 134612303
(4S)-4-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 134611970
5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one
CID 134612324
5-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyrazin-2-ylpiperidin-1-yl)-1,3-diazinan-4-one
CID 134612026
6-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-diazinan-4-one
CID 134612252
5-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-propan-2-ylcyclopentyl]amino]-2-(4-pyrimidin-5-ylpiperidin-1-yl)-1,3-diazinan-4-one
CID 134612127
2-[(3S)-piperidin-3-yl]-1,3-benzothiazole
CID 2121164
5-(1,3-benzothiazol-2-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 136504511
4-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-piperidin-3-ylmorpholine-2-carboxamide
CID 137140921

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]morpholine-2-carboxylic acid (CID 134611987) is 4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]morpholine-2-carboxylic acid is O=C(O)C1CN(C2NC(=O)C(c3nc4ccccc4s3)C(N[C@@H]3CCCNC3)N2)CCO1.
What is the InChIKey of 4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]morpholine-2-carboxylic acid?
The InChIKey is XSKDBARJCRPDMM-YPHIXLHASA-N. The full InChI is InChI=1S/C21H28N6O4S/c28-18-16(19-24-13-5-1-2-6-15(13)32-19)17(23-12-4-3-7-22-10-12)25-21(26-18)27-8-9-31-14(11-27)20(29)30/h1-2,5-6,12,14,16-17,21-23,25H,3-4,7-11H2,(H,26,28)(H,29,30)/t12-,14?,16?,17?,21?/m1/s1.
What are the key properties of 4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]morpholine-2-carboxylic acid?
4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]morpholine-2-carboxylic acid has a molecular weight of 460.56 g/mol, XLogP of -0.16, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]morpholine-2-carboxylic acid is sourced from PubChem (CID 134611987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).