(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

C24H29N5O4S — CID 30634357

IUPAC(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
SMILESCc1sc2nc(CN3CCN([C@@H](C)C(=O)Nc4ccc5c(c4)OCCO5)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C24H29N5O4S/c1-14-16(3)34-24-21(14)23(31)26-20(27-24)13-28-6-8-29(9-7-28)15(2)22(30)25-17-4-5-18-19(12-17)33-11-10-32-18/h4-5,12,15H,6-11,13H2,1-3H3,(H,25,30)(H,26,27,31)/t15-/m0/s1
InChIKeyGPVLYEWVRYDJNX-HNNXBMFYSA-N
MW483.59 g/mol
LogP2.52
Rot. Bonds5

About (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

(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 (PubChem CID 30634357) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID30634357
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Name(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
SMILESCc1sc2nc(CN3CCN([C@@H](C)C(=O)Nc4ccc5c(c4)OCCO5)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C24H29N5O4S/c1-14-16(3)34-24-21(14)23(31)26-20(27-24)13-28-6-8-29(9-7-28)15(2)22(30)25-17-4-5-18-19(12-17)33-11-10-32-18/h4-5,12,15H,6-11,13H2,1-3H3,(H,25,30)(H,26,27,31)/t15-/m0/s1
InChIKeyGPVLYEWVRYDJNX-HNNXBMFYSA-N
XLogP2.52
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 8774520
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266134
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7680445
2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 51167641
(2S)-2-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 97204369
5,6-dimethyl-2-[[4-(oxirane-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 154879749
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 8743308
2-[(4-hydroxypiperidin-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60641650
2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023267
2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 9116227
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
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3-methylphenyl)propanamide
CID 7588569

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1sc2nc(CN3CCN([C@@H](C)C(=O)Nc4ccc5c(c4)OCCO5)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of (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?
The InChIKey is GPVLYEWVRYDJNX-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-14-16(3)34-24-21(14)23(31)26-20(27-24)13-28-6-8-29(9-7-28)15(2)22(30)25-17-4-5-18-19(12-17)33-11-10-32-18/h4-5,12,15H,6-11,13H2,1-3H3,(H,25,30)(H,26,27,31)/t15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.59 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 30634357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).