N-[3-oxo-3-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]propyl]-2-phenylacetamide

C26H31N5O3S — CID 134036488

IUPACN-[3-oxo-3-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]propyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NCCC(=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C26H31N5O3S/c32-22(16-18-6-2-1-3-7-18)27-11-10-23(33)31-14-12-30(13-15-31)17-21-28-25(34)24-19-8-4-5-9-20(19)35-26(24)29-21/h1-3,6-7H,4-5,8-17H2,(H,27,32)(H,28,29,34)
InChIKeyANWOUSYXRYWLND-UHFFFAOYSA-N
MW493.63 g/mol
LogP2.26
Rot. Bonds7

About N-[3-oxo-3-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]propyl]-2-phenylacetamide

N-[3-oxo-3-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]propyl]-2-phenylacetamide (PubChem CID 134036488) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[3-oxo-3-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]propyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[3-oxo-3-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]propyl]-2-phenylacetamide
PubChem CID134036488
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC NameN-[3-oxo-3-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]propyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NCCC(=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C26H31N5O3S/c32-22(16-18-6-2-1-3-7-18)27-11-10-23(33)31-14-12-30(13-15-31)17-21-28-25(34)24-19-8-4-5-9-20(19)35-26(24)29-21/h1-3,6-7H,4-5,8-17H2,(H,27,32)(H,28,29,34)
InChIKeyANWOUSYXRYWLND-UHFFFAOYSA-N
XLogP2.26
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-oxo-3-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]propyl]-2-phenylacetamide with MolForge

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Related Compounds

2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26620865
2-[[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 30843514
2-[[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26620887
10-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 16618271
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39567431
2-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 9419025
2-[[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 55493822
2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27794218
10-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 4965795
2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27794273
N-butyl-2-[4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]piperazin-1-yl]acetamide
CID 46820700
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26620828

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]propyl]-2-phenylacetamide?
The IUPAC name of N-[3-oxo-3-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]propyl]-2-phenylacetamide (CID 134036488) is N-[3-oxo-3-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]propyl]-2-phenylacetamide.
What is the SMILES notation for N-[3-oxo-3-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]propyl]-2-phenylacetamide?
The canonical SMILES for N-[3-oxo-3-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]propyl]-2-phenylacetamide is O=C(Cc1ccccc1)NCCC(=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1.
What is the InChIKey of N-[3-oxo-3-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]propyl]-2-phenylacetamide?
The InChIKey is ANWOUSYXRYWLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c32-22(16-18-6-2-1-3-7-18)27-11-10-23(33)31-14-12-30(13-15-31)17-21-28-25(34)24-19-8-4-5-9-20(19)35-26(24)29-21/h1-3,6-7H,4-5,8-17H2,(H,27,32)(H,28,29,34).
What are the key properties of N-[3-oxo-3-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]propyl]-2-phenylacetamide?
N-[3-oxo-3-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]propyl]-2-phenylacetamide has a molecular weight of 493.63 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-3-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]propyl]-2-phenylacetamide is sourced from PubChem (CID 134036488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).