2-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one;oxalic acid

C23H31N5O5S — CID 19881078

IUPAC2-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one;oxalic acid
SMILESCc1cc2c(s1)CCCC(=O)N2CCCCN1CCN(c2ncccn2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H29N5OS.C2H2O4/c1-17-16-18-19(28-17)6-4-7-20(27)26(18)11-3-2-10-24-12-14-25(15-13-24)21-22-8-5-9-23-21;3-1(4)2(5)6/h5,8-9,16H,2-4,6-7,10-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyOIZWNXWBROGTRQ-UHFFFAOYSA-N
MW489.60 g/mol
LogP2.27
Rot. Bonds6

About 2-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one;oxalic acid

2-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one;oxalic acid (PubChem CID 19881078) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one;oxalic acid.

Molecular Properties

Compound Name2-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one;oxalic acid
PubChem CID19881078
Molecular FormulaC23H31N5O5S
Molecular Weight489.60 g/mol
Exact Mass489.20
IUPAC Name2-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one;oxalic acid
SMILESCc1cc2c(s1)CCCC(=O)N2CCCCN1CCN(c2ncccn2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H29N5OS.C2H2O4/c1-17-16-18-19(28-17)6-4-7-20(27)26(18)11-3-2-10-24-12-14-25(15-13-24)21-22-8-5-9-23-21;3-1(4)2(5)6/h5,8-9,16H,2-4,6-7,10-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyOIZWNXWBROGTRQ-UHFFFAOYSA-N
XLogP2.27
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
CID 19881120
2-ethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
CID 19881106
3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione
CID 67792354
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidin-2-one
CID 10358464
ethanol;8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 67603403
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azaspiro[5.6]dodecane-2,4-dione
CID 143023174
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
(E)-but-2-enedioic acid;7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
CID 67755371
(E)-but-2-enedioic acid;2-propyl-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
CID 67755572
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265
8,8-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 14097164
8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;2,2,2-trichloroethane-1,1-diol
CID 118387916

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one;oxalic acid?
The IUPAC name of 2-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one;oxalic acid (CID 19881078) is 2-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one;oxalic acid.
What is the SMILES notation for 2-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one;oxalic acid?
The canonical SMILES for 2-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one;oxalic acid is Cc1cc2c(s1)CCCC(=O)N2CCCCN1CCN(c2ncccn2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 2-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one;oxalic acid?
The InChIKey is OIZWNXWBROGTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS.C2H2O4/c1-17-16-18-19(28-17)6-4-7-20(27)26(18)11-3-2-10-24-12-14-25(15-13-24)21-22-8-5-9-23-21;3-1(4)2(5)6/h5,8-9,16H,2-4,6-7,10-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one;oxalic acid?
2-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one;oxalic acid has a molecular weight of 489.60 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one;oxalic acid is sourced from PubChem (CID 19881078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).