N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]acetamide

C25H31N5O4S — CID 30144505

IUPACN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]acetamide
SMILESCc1sc2nc(CN3CCN(CC(=O)N[C@H](C)c4ccc5c(c4)OCCO5)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C25H31N5O4S/c1-15-17(3)35-25-23(15)24(32)27-21(28-25)13-29-6-8-30(9-7-29)14-22(31)26-16(2)18-4-5-19-20(12-18)34-11-10-33-19/h4-5,12,16H,6-11,13-14H2,1-3H3,(H,26,31)(H,27,28,32)/t16-/m1/s1
InChIKeyYDJGRCQEAKSLHE-MRXNPFEDSA-N
MW497.62 g/mol
LogP2.37
Rot. Bonds6

About N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]acetamide

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 30144505) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]acetamide
PubChem CID30144505
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]acetamide
SMILESCc1sc2nc(CN3CCN(CC(=O)N[C@H](C)c4ccc5c(c4)OCCO5)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C25H31N5O4S/c1-15-17(3)35-25-23(15)24(32)27-21(28-25)13-29-6-8-30(9-7-29)14-22(31)26-16(2)18-4-5-19-20(12-18)34-11-10-33-19/h4-5,12,16H,6-11,13-14H2,1-3H3,(H,26,31)(H,27,28,32)/t16-/m1/s1
InChIKeyYDJGRCQEAKSLHE-MRXNPFEDSA-N
XLogP2.37
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]acetamide with MolForge

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Related Compounds

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]propanamide
CID 30634357
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide
CID 20930450
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 18167957
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9389918
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 24610189
2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione
CID 30145042
2-[(4-hydroxypiperidin-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60641650
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8531521
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 94016885
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-yl]acetamide
CID 40796927
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 8704583
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]acetamide (CID 30144505) is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]acetamide is Cc1sc2nc(CN3CCN(CC(=O)N[C@H](C)c4ccc5c(c4)OCCO5)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]acetamide?
The InChIKey is YDJGRCQEAKSLHE-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-15-17(3)35-25-23(15)24(32)27-21(28-25)13-29-6-8-30(9-7-29)14-22(31)26-16(2)18-4-5-19-20(12-18)34-11-10-33-19/h4-5,12,16H,6-11,13-14H2,1-3H3,(H,26,31)(H,27,28,32)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]acetamide?
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 497.62 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 30144505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).