N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide

C30H34FN5O4S — CID 121494171

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide
SMILESO=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3ccccc3s2)CC2NC(=O)C3COCCC3N2)CC1
InChIInChI=1S/C30H34FN5O4S/c31-21-7-5-19(6-8-21)29(38)20-9-12-35(13-10-20)17-28(37)36(16-27-33-24-3-1-2-4-25(24)41-27)15-26-32-23-11-14-40-18-22(23)30(39)34-26/h1-8,20,22-23,26,32H,9-18H2,(H,34,39)
InChIKeyPAWSMKUEZAFTMG-UHFFFAOYSA-N
MW579.70 g/mol
LogP2.81
Rot. Bonds8

About N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide

N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide (PubChem CID 121494171) has the molecular formula C30H34FN5O4S and a molecular weight of 579.70 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide
PubChem CID121494171
Molecular FormulaC30H34FN5O4S
Molecular Weight579.70 g/mol
Exact Mass579.23
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide
SMILESO=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3ccccc3s2)CC2NC(=O)C3COCCC3N2)CC1
InChIInChI=1S/C30H34FN5O4S/c31-21-7-5-19(6-8-21)29(38)20-9-12-35(13-10-20)17-28(37)36(16-27-33-24-3-1-2-4-25(24)41-27)15-26-32-23-11-14-40-18-22(23)30(39)34-26/h1-8,20,22-23,26,32H,9-18H2,(H,34,39)
InChIKeyPAWSMKUEZAFTMG-UHFFFAOYSA-N
XLogP2.81
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide with MolForge

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Related Compounds

2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide
CID 78041643
2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-prop-2-ynylacetamide
CID 121494176
2-[[(3S)-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-4-one
CID 121225838
methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754643
ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8772958
2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide
CID 136627207
[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 45217605
3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one
CID 21424822
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
1,3-benzothiazol-2-ylmethyl(cyclopropylmethyl)carbamic acid
CID 89478773
1-[(1S,5R)-9-(1,3-benzothiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-morpholin-4-ylethanone
CID 169414025
1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone
CID 26391983

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide (CID 121494171) is N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide is O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3ccccc3s2)CC2NC(=O)C3COCCC3N2)CC1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide?
The InChIKey is PAWSMKUEZAFTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O4S/c31-21-7-5-19(6-8-21)29(38)20-9-12-35(13-10-20)17-28(37)36(16-27-33-24-3-1-2-4-25(24)41-27)15-26-32-23-11-14-40-18-22(23)30(39)34-26/h1-8,20,22-23,26,32H,9-18H2,(H,34,39).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide?
N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide has a molecular weight of 579.70 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide is sourced from PubChem (CID 121494171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).