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

C28H37N7O3S — CID 134612127

IUPAC5-(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
SMILESCC(C)[C@H]1C[C@@H](NC2NC(N3CCC(c4cncnc4)CC3)NC(=O)C2c2nc3ccccc3s2)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H37N7O3S/c1-15(2)18-11-20(24(37)23(18)36)31-25-22(27-32-19-5-3-4-6-21(19)39-27)26(38)34-28(33-25)35-9-7-16(8-10-35)17-12-29-14-30-13-17/h3-6,12-16,18,20,22-25,28,31,33,36-37H,7-11H2,1-2H3,(H,34,38)/t18-,20-,22?,23-,24+,25?,28?/m1/s1
InChIKeyJTVZZCHCJQDKJL-LLDWUZIMSA-N
MW551.72 g/mol
LogP1.73
Rot. Bonds6

About 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

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 (PubChem CID 134612127) has the molecular formula C28H37N7O3S and a molecular weight of 551.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID134612127
Molecular FormulaC28H37N7O3S
Molecular Weight551.72 g/mol
Exact Mass551.27
IUPAC Name5-(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
SMILESCC(C)[C@H]1C[C@@H](NC2NC(N3CCC(c4cncnc4)CC3)NC(=O)C2c2nc3ccccc3s2)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H37N7O3S/c1-15(2)18-11-20(24(37)23(18)36)31-25-22(27-32-19-5-3-4-6-21(19)39-27)26(38)34-28(33-25)35-9-7-16(8-10-35)17-12-29-14-30-13-17/h3-6,12-16,18,20,22-25,28,31,33,36-37H,7-11H2,1-2H3,(H,34,38)/t18-,20-,22?,23-,24+,25?,28?/m1/s1
InChIKeyJTVZZCHCJQDKJL-LLDWUZIMSA-N
XLogP1.73
TPSA135.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.72
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[[(3R)-piperidin-3-yl]amino]-2-[2-(trifluoromethyl)morpholin-4-yl]-1,3-diazinan-4-one
CID 134612233
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-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one
CID 134612303
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 9336851
4-(1,3-benzothiazol-2-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1-carboxamide
CID 78832639
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9337460
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 51291780
N-[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 78775818

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H]1C[C@@H](NC2NC(N3CCC(c4cncnc4)CC3)NC(=O)C2c2nc3ccccc3s2)[C@H](O)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is JTVZZCHCJQDKJL-LLDWUZIMSA-N. The full InChI is InChI=1S/C28H37N7O3S/c1-15(2)18-11-20(24(37)23(18)36)31-25-22(27-32-19-5-3-4-6-21(19)39-27)26(38)34-28(33-25)35-9-7-16(8-10-35)17-12-29-14-30-13-17/h3-6,12-16,18,20,22-25,28,31,33,36-37H,7-11H2,1-2H3,(H,34,38)/t18-,20-,22?,23-,24+,25?,28?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 551.72 g/mol, XLogP of 1.73, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134612127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).